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NCID-ZINC04777434

 MMsINC code: MMs02404664
Type: Neutral
Formula: C25H39N3O4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)c1ccc(cc1)
C
InChI:   InChI=1/C25H39N3O4S/c1-18(2)23(27-33(31,32)22-16-14-19(3)15-17-22)24(29)28(21-12-8-5-9-13-21)25(30)26-20-10-6-4-7-11-20/h14-18,20-21,23,27H,4-13H2,1-3H3,(H,26,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.67 g/mol  logS: -5.66492  SlogP: 4.50152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237528  Sterimol/B1: 2.13411  Sterimol/B2: 4.10363  Sterimol/B3: 5.60798
  Sterimol/B4: 11.1378  Sterimol/L: 15.9551 
 
 Surface and Volume Properties
  Accessible surface: 727.218  Positive charged surface: 475.168  Negative charged surface: 252.05  Volume: 467.375
  Hydrophobic surface: 596.139  Hydrophilic surface: 131.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.