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ASINEX-ZINC00476281

 MMsINC code: MMs00136693
Type: Neutral
Formula: C15H12ClN3O2S
SMILES:   Clc1cc(N2C(=O)C(Sc3ncccn3)CC2=O)c(cc1)C
InChI:   InChI=1/C15H12ClN3O2S/c1-9-3-4-10(16)7-11(9)19-13(20)8-12(14(19)21)22-15-17-5-2-6-18-15/h2-7,12H,8H2,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.799 g/mol  logS: -5.11415  SlogP: 2.86262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186178  Sterimol/B1: 2.3019  Sterimol/B2: 4.06436  Sterimol/B3: 4.93198
  Sterimol/B4: 7.05703  Sterimol/L: 14.102 
 
 Surface and Volume Properties
  Accessible surface: 530.291  Positive charged surface: 277.254  Negative charged surface: 253.038  Volume: 286.75
  Hydrophobic surface: 422.888  Hydrophilic surface: 107.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.