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ENAMINE-ZINC03485794

 MMsINC code: MMs01468259
Type: Neutral
Formula: C12H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)C)n1C
InChI:   InChI=1/C12H12ClN3OS/c1-8(17)7-18-12-15-14-11(16(12)2)9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.767 g/mol  logS: -5.25919  SlogP: 3.1758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0123321  Sterimol/B1: 2.40584  Sterimol/B2: 2.47477  Sterimol/B3: 3.45783
  Sterimol/B4: 4.63481  Sterimol/L: 17.7377 
 
 Surface and Volume Properties
  Accessible surface: 495.207  Positive charged surface: 249.604  Negative charged surface: 245.603  Volume: 250
  Hydrophobic surface: 383.331  Hydrophilic surface: 111.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.