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CHEMDIV-ZINC03007907

 MMsINC code: MMs00901290
Type: Neutral
Formula: C28H31N3O4S
SMILES:   S(=O)(=O)(c1ccc(cc1NC(=O)C)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C)c1c
cc(cc1)C
InChI:   InChI=1/C28H31N3O4S/c1-19-8-11-25(12-9-19)36(34,35)27-13-10-23(17-26(27)29-22(4)32)28(33)30-14-15-31(21(3)18-30)24-7-5-6-20(2)16-24/h5-13,16-17,21H,14-15,18H2,1-4H3,(H,29,32)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.639 g/mol  logS: -6.74466  SlogP: 4.44554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121096  Sterimol/B1: 2.18539  Sterimol/B2: 4.63126  Sterimol/B3: 5.98116
  Sterimol/B4: 10.1275  Sterimol/L: 18.3099 
 
 Surface and Volume Properties
  Accessible surface: 784.562  Positive charged surface: 461.007  Negative charged surface: 323.555  Volume: 481.25
  Hydrophobic surface: 637.971  Hydrophilic surface: 146.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.