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ENAMINE-ZINC03455676

 MMsINC code: MMs01453786
Type: Neutral
Formula: C15H13ClN4O3S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2oc(cc2)C(OC)=O)n1N
InChI:   InChI=1/C15H13ClN4O3S/c1-22-14(21)12-6-5-11(23-12)8-24-15-19-18-13(20(15)17)9-3-2-4-10(16)7-9/h2-7H,8,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.813 g/mol  logS: -7.06052  SlogP: 3.2506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038182  Sterimol/B1: 2.23255  Sterimol/B2: 2.78918  Sterimol/B3: 4.56081
  Sterimol/B4: 6.1657  Sterimol/L: 19.73 
 
 Surface and Volume Properties
  Accessible surface: 616.848  Positive charged surface: 319.064  Negative charged surface: 297.783  Volume: 307.375
  Hydrophobic surface: 427.412  Hydrophilic surface: 189.436
 
 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.