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ENAMINE-ZINC00656314

 MMsINC code: MMs01234855
Type: Neutral
Formula: C22H18ClN5OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C22H18ClN5OS/c23-20-7-6-19(30-20)18-14-16(15-4-1-2-5-17(15)26-18)21(29)27-10-12-28(13-11-27)22-24-8-3-9-25-22/h1-9,14H,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.939 g/mol  logS: -6.45203  SlogP: 4.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123297  Sterimol/B1: 2.4817  Sterimol/B2: 3.15186  Sterimol/B3: 5.25981
  Sterimol/B4: 12.1814  Sterimol/L: 16.6105 
 
 Surface and Volume Properties
  Accessible surface: 680.483  Positive charged surface: 394.665  Negative charged surface: 281.434  Volume: 387.5
  Hydrophobic surface: 602.604  Hydrophilic surface: 77.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.