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COMGENEX-ZINC04782539

 MMsINC code: MMs01160928
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)C(CC)C
InChI:   InChI=1/C20H21N3O2S/c1-3-14(2)23(13-18(24)22-20-21-10-11-26-20)19(25)17-9-8-15-6-4-5-7-16(15)12-17/h4-12,14H,3,13H2,1-2H3,(H,21,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=130.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.62689  SlogP: 4.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110551  Sterimol/B1: 2.44925  Sterimol/B2: 3.61514  Sterimol/B3: 4.6385
  Sterimol/B4: 8.03853  Sterimol/L: 18.8872 
 
 Surface and Volume Properties
  Accessible surface: 608.78  Positive charged surface: 352.151  Negative charged surface: 246.322  Volume: 346.625
  Hydrophobic surface: 485.898  Hydrophilic surface: 122.882
 
 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.