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COMGENEX-ZINC00961610

 MMsINC code: MMs01128051
Type: Neutral
Formula: C20H25N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccc(cc1)C)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C20H25N3O3S/c1-14-8-10-15(11-9-14)21-20(25)23(16-6-4-3-5-7-16)12-18-22-17(13-27-18)19(24)26-2/h8-11,13,16H,3-7,12H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=72.3427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -4.27126  SlogP: 4.87132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950901  Sterimol/B1: 2.82286  Sterimol/B2: 4.87479  Sterimol/B3: 5.21894
  Sterimol/B4: 7.72143  Sterimol/L: 17.9895 
 
 Surface and Volume Properties
  Accessible surface: 659.639  Positive charged surface: 444.594  Negative charged surface: 215.046  Volume: 370.5
  Hydrophobic surface: 584.276  Hydrophilic surface: 75.363
 
 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.