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COMGENEX-ZINC04893986

 MMsINC code: MMs01166549
Type: Neutral
Formula: C19H23N3O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)Cc1ccccc1)C
InChI:   InChI=1/C19H23N3O3S/c1-14-13-26-19(20-14)21-17(23)12-22(11-16-8-5-9-25-16)18(24)10-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=90.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.477 g/mol  logS: -3.9627  SlogP: 2.64029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679619  Sterimol/B1: 3.1665  Sterimol/B2: 3.85977  Sterimol/B3: 6.56189
  Sterimol/B4: 7.01938  Sterimol/L: 16.6946 
 
 Surface and Volume Properties
  Accessible surface: 662.274  Positive charged surface: 428.216  Negative charged surface: 234.058  Volume: 354.125
  Hydrophobic surface: 567.867  Hydrophilic surface: 94.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.