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ENAMINE-ZINC06945087

 MMsINC code: MMs01715807
Type: Neutral
Formula: C15H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCCC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C15H16ClN3O2S/c1-10-9-18-15(22-10)19-13(20)3-2-8-17-14(21)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8H2,1H3,(H,17,21)(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.831 g/mol  logS: -4.13018  SlogP: 3.25362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0059851  Sterimol/B1: 2.37551  Sterimol/B2: 2.512  Sterimol/B3: 3.70267
  Sterimol/B4: 4.90607  Sterimol/L: 21.1167 
 
 Surface and Volume Properties
  Accessible surface: 599.097  Positive charged surface: 335.077  Negative charged surface: 264.02  Volume: 302
  Hydrophobic surface: 487.391  Hydrophilic surface: 111.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.