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ENAMINE-ZINC04804877

 MMsINC code: MMs01552009
Type: Neutral
Formula: C13H14ClN3OS
SMILES:   Clc1ccc(NC(=O)C(Sc2nccn2C)C)cc1
InChI:   InChI=1/C13H14ClN3OS/c1-9(19-13-15-7-8-17(13)2)12(18)16-11-5-3-10(14)4-6-11/h3-9H,1-2H3,(H,16,18)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.794 g/mol  logS: -4.56418  SlogP: 3.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246776  Sterimol/B1: 2.46007  Sterimol/B2: 2.4771  Sterimol/B3: 3.71018
  Sterimol/B4: 5.64267  Sterimol/L: 17.4148 
 
 Surface and Volume Properties
  Accessible surface: 524.682  Positive charged surface: 304.559  Negative charged surface: 220.123  Volume: 265
  Hydrophobic surface: 412.301  Hydrophilic surface: 112.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.