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CHEMDIV-ZINC04972005

 MMsINC code: MMs00976728
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1)CC)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-2-17-6-3-9-20(16-17)25-23(27)19-11-14-26(15-12-19)30(28,29)21-10-4-7-18-8-5-13-24-22(18)21/h3-10,13,16,19H,2,11-12,14-15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.18141  SlogP: 3.83657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591182  Sterimol/B1: 2.6457  Sterimol/B2: 3.43005  Sterimol/B3: 5.61242
  Sterimol/B4: 6.2466  Sterimol/L: 19.8731 
 
 Surface and Volume Properties
  Accessible surface: 682.073  Positive charged surface: 427.433  Negative charged surface: 250.032  Volume: 397.25
  Hydrophobic surface: 569.331  Hydrophilic surface: 112.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.