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COMGENEX-ZINC04798553

 MMsINC code: MMs01162685
Type: Neutral
Formula: C21H21ClN4OS
SMILES:   Clc1ccc(cc1)Cc1nc(sn1)N1CCCC1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C21H21ClN4OS/c1-14-4-10-17(11-5-14)23-20(27)18-3-2-12-26(18)21-24-19(25-28-21)13-15-6-8-16(22)9-7-15/h4-11,18H,2-3,12-13H2,1H3,(H,23,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=162.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.945 g/mol  logS: -6.64227  SlogP: 4.69819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092862  Sterimol/B1: 2.31156  Sterimol/B2: 2.9805  Sterimol/B3: 5.27683
  Sterimol/B4: 10.3549  Sterimol/L: 17.9127 
 
 Surface and Volume Properties
  Accessible surface: 677.183  Positive charged surface: 419.039  Negative charged surface: 258.144  Volume: 380.25
  Hydrophobic surface: 625.022  Hydrophilic surface: 52.161
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.