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COMGENEX-ZINC06696728

MMsINC code: MMs01188547

Type: Neutral
Formula: C20H24ClN5OS
SMILES:   Clc1ccc(cc1)-c1nc2SC(=Cn2c1CN1CCN(CC1)C(=O)N(C)C)C
InChI:   InChI=1/C20H24ClN5OS/c1-14-12-26-17(13-24-8-10-25(11-9-24)20(27)23(2)3)18(22-19(26)28-14)15-4-6-16(21)7-5-15/h4-7,12H,8-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=151.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.965 g/mol  logS: -4.50935  SlogP: 4.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181889  Sterimol/B1: 2.33267  Sterimol/B2: 3.44845  Sterimol/B3: 4.90856
  Sterimol/B4: 10.8015  Sterimol/L: 15.949 
 
 Surface and Volume Properties
  Accessible surface: 665.58  Positive charged surface: 420.033  Negative charged surface: 245.547  Volume: 385.125
  Hydrophobic surface: 596.294  Hydrophilic surface: 69.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01188548
COMGENEX-ZINC06696728