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COMGENEX-ZINC05074686

 MMsINC code: MMs01173367
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S(C)c1ccc(NC(=O)N2CCCC2c2onc(n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C21H22N4O2S/c1-14-5-7-15(8-6-14)19-23-20(27-24-19)18-4-3-13-25(18)21(26)22-16-9-11-17(28-2)12-10-16/h5-12,18H,3-4,13H2,1-2H3,(H,22,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=89.3206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -6.93665  SlogP: 5.23142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668598  Sterimol/B1: 3.36792  Sterimol/B2: 3.86969  Sterimol/B3: 5.33205
  Sterimol/B4: 9.74394  Sterimol/L: 17.0652 
 
 Surface and Volume Properties
  Accessible surface: 689.635  Positive charged surface: 407.209  Negative charged surface: 282.426  Volume: 374.375
  Hydrophobic surface: 582.774  Hydrophilic surface: 106.861
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.