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COMGENEX-ZINC06775129

 MMsINC code: MMs01207253
Type: Neutral
Formula: C18H17ClN4OS
SMILES:   Clc1cc2nc(nc(NCCNC(=O)c3sccc3)c2cc1)C1CC1
InChI:   InChI=1/C18H17ClN4OS/c19-12-5-6-13-14(10-12)22-16(11-3-4-11)23-17(13)20-7-8-21-18(24)15-2-1-9-25-15/h1-2,5-6,9-11H,3-4,7-8H2,(H,21,24)(H,20,22,23)

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Potential Energy
Epot(MMFF94)=54.6437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.88 g/mol  logS: -5.01736  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012479  Sterimol/B1: 2.59606  Sterimol/B2: 3.16201  Sterimol/B3: 5.59992
  Sterimol/B4: 6.43934  Sterimol/L: 19.1299 
 
 Surface and Volume Properties
  Accessible surface: 648.777  Positive charged surface: 333.096  Negative charged surface: 310.373  Volume: 337.125
  Hydrophobic surface: 520.174  Hydrophilic surface: 128.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.