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ENAMINE-ZINC03546488

 MMsINC code: MMs01501110
Type: Neutral
Formula: C14H15ClN6O2S
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NC(=O)NCC=C)n1N
InChI:   InChI=1/C14H15ClN6O2S/c1-2-6-17-13(23)18-11(22)8-24-14-20-19-12(21(14)16)9-4-3-5-10(15)7-9/h2-5,7H,1,6,8,16H2,(H2,17,18,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.833 g/mol  logS: -5.90373  SlogP: 1.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00731581  Sterimol/B1: 2.15022  Sterimol/B2: 3.46462  Sterimol/B3: 3.58077
  Sterimol/B4: 4.71974  Sterimol/L: 21.978 
 
 Surface and Volume Properties
  Accessible surface: 630.608  Positive charged surface: 323.299  Negative charged surface: 307.309  Volume: 313.5
  Hydrophobic surface: 338.794  Hydrophilic surface: 291.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.