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CHEMDIV-ZINC03009707

 MMsINC code: MMs00901906
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccc(cc3C)C)c2NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C23H25N3O3S/c1-4-18(17-8-6-5-7-9-17)23(27)24-22-19-13-30(28,29)14-20(19)25-26(22)21-11-10-15(2)12-16(21)3/h5-12,18H,4,13-14H2,1-3H3,(H,24,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=149.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.59294  SlogP: 4.58264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175905  Sterimol/B1: 2.481  Sterimol/B2: 3.59621  Sterimol/B3: 6.85306
  Sterimol/B4: 9.75291  Sterimol/L: 15.6097 
 
 Surface and Volume Properties
  Accessible surface: 692.098  Positive charged surface: 400.916  Negative charged surface: 291.182  Volume: 396.625
  Hydrophobic surface: 572.603  Hydrophilic surface: 119.495
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.