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ENAMINE-ZINC03518001

 MMsINC code: MMs01487279
Type: Neutral
Formula: C15H15ClN4O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CCCC2=O)n1C
InChI:   InChI=1/C15H15ClN4O2S/c1-19-14(10-4-6-11(16)7-5-10)17-18-15(19)23-9-13(22)20-8-2-3-12(20)21/h4-7H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.83 g/mol  logS: -5.6069  SlogP: 2.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110741  Sterimol/B1: 2.11479  Sterimol/B2: 2.65062  Sterimol/B3: 2.96542
  Sterimol/B4: 6.43055  Sterimol/L: 19.9757 
 
 Surface and Volume Properties
  Accessible surface: 572.815  Positive charged surface: 318.264  Negative charged surface: 254.55  Volume: 303.375
  Hydrophobic surface: 434.883  Hydrophilic surface: 137.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.