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ENAMINE-ZINC03224418

 MMsINC code: MMs01315234
Type: Neutral
Formula: C18H13Cl2N3OS
SMILES:   Clc1cc(NC(=O)C(Sc2ncccn2)c2ccccc2)cc(Cl)c1
InChI:   InChI=1/C18H13Cl2N3OS/c19-13-9-14(20)11-15(10-13)23-17(24)16(12-5-2-1-3-6-12)25-18-21-7-4-8-22-18/h1-11,16H,(H,23,24)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.294 g/mol  logS: -7.14379  SlogP: 5.351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937162  Sterimol/B1: 2.45893  Sterimol/B2: 3.48011  Sterimol/B3: 4.30883
  Sterimol/B4: 8.19251  Sterimol/L: 16.5599 
 
 Surface and Volume Properties
  Accessible surface: 615.919  Positive charged surface: 287.643  Negative charged surface: 328.276  Volume: 335
  Hydrophobic surface: 530.484  Hydrophilic surface: 85.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.