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CHEMDIV-ZINC04707730

 MMsINC code: MMs00942942
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NC1CC1
InChI:   InChI=1/C17H21N3O2S/c21-15(18-12-5-6-12)11-4-7-14-13(10-11)19-16(22)17(23-14)20-8-2-1-3-9-20/h4,7,10,12,17H,1-3,5-6,8-9H2,(H,18,21)(H,19,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -3.98849  SlogP: 2.435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877863  Sterimol/B1: 3.00406  Sterimol/B2: 4.85594  Sterimol/B3: 5.01255
  Sterimol/B4: 5.12438  Sterimol/L: 15.7052 
 
 Surface and Volume Properties
  Accessible surface: 557.604  Positive charged surface: 358.507  Negative charged surface: 199.097  Volume: 310.125
  Hydrophobic surface: 373.656  Hydrophilic surface: 183.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.