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ENAMINE-ZINC06234735

 MMsINC code: MMs01660067
Type: Neutral
Formula: C14H13Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1SCC(=O)C=1C(=O)N(C)C(=O)N(C)C=1N
InChI:   InChI=1/C14H13Cl2N3O3S/c1-18-12(17)11(13(21)19(2)14(18)22)9(20)6-23-10-5-7(15)3-4-8(10)16/h3-5H,6,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.248 g/mol  logS: -4.87245  SlogP: 2.3487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00904188  Sterimol/B1: 2.52968  Sterimol/B2: 2.72335  Sterimol/B3: 4.13099
  Sterimol/B4: 6.16808  Sterimol/L: 16.0895 
 
 Surface and Volume Properties
  Accessible surface: 559.85  Positive charged surface: 300.21  Negative charged surface: 259.64  Volume: 301.75
  Hydrophobic surface: 403.283  Hydrophilic surface: 156.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.