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COMGENEX-ZINC04379308

 MMsINC code: MMs01134985
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)CCCCC
InChI:   InChI=1/C21H23N3O2S/c1-2-3-6-12-24(15-19(25)23-21-22-11-13-27-21)20(26)18-10-9-16-7-4-5-8-17(16)14-18/h4-5,7-11,13-14H,2-3,6,12,15H2,1H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=93.3069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.33012  SlogP: 4.5674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510524  Sterimol/B1: 2.94286  Sterimol/B2: 3.88949  Sterimol/B3: 5.22959
  Sterimol/B4: 9.67253  Sterimol/L: 17.5622 
 
 Surface and Volume Properties
  Accessible surface: 665.602  Positive charged surface: 405.728  Negative charged surface: 249.321  Volume: 368.5
  Hydrophobic surface: 549.71  Hydrophilic surface: 115.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.