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CHEMDIV-ZINC02928856

 MMsINC code: MMs00893212
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-16-10-11-20(14-17(16)2)25-23(27)19-8-5-13-26(15-19)30(28,29)21-9-3-6-18-7-4-12-24-22(18)21/h3-4,6-7,9-12,14,19H,5,8,13,15H2,1-2H3,(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.14011  SlogP: 3.89104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658114  Sterimol/B1: 3.09802  Sterimol/B2: 3.62969  Sterimol/B3: 5.85951
  Sterimol/B4: 6.95528  Sterimol/L: 18.817 
 
 Surface and Volume Properties
  Accessible surface: 687.772  Positive charged surface: 415.929  Negative charged surface: 265.878  Volume: 396.625
  Hydrophobic surface: 594.731  Hydrophilic surface: 93.041
 
 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.