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COMGENEX-ZINC04605553

 MMsINC code: MMs01151345
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)CCCC)CCCCCC
InChI:   InChI=1/C22H31N3O2S/c1-3-5-7-8-15-25(17-20(26)24-22-23-14-16-28-22)21(27)19-12-10-18(11-13-19)9-6-4-2/h10-14,16H,3-9,15,17H2,1-2H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=80.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -6.98704  SlogP: 5.14687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377989  Sterimol/B1: 2.67354  Sterimol/B2: 2.91831  Sterimol/B3: 3.99269
  Sterimol/B4: 10.6649  Sterimol/L: 21.6994 
 
 Surface and Volume Properties
  Accessible surface: 744.215  Positive charged surface: 512.006  Negative charged surface: 232.209  Volume: 408.125
  Hydrophobic surface: 606.9  Hydrophilic surface: 137.315
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.