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COMGENEX-ZINC04515615

 MMsINC code: MMs01144366
Type: Neutral
Formula: C19H29N3O6S
SMILES:   s1cc(nc1NC(=O)CCC)/C(=N\OC(C(OC(C)(C)C)=O)(C)C)/C(OCC)=O
InChI:   InChI=1/C19H29N3O6S/c1-8-10-13(23)21-17-20-12(11-29-17)14(15(24)26-9-2)22-28-19(6,7)16(25)27-18(3,4)5/h11H,8-10H2,1-7H3,(H,20,21,23)/b22-14-

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Potential Energy
Epot(MMFF94)=106.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.522 g/mol  logS: -5.24767  SlogP: 3.2858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246356  Sterimol/B1: 3.62401  Sterimol/B2: 3.62488  Sterimol/B3: 4.20437
  Sterimol/B4: 6.54326  Sterimol/L: 22.7529 
 
 Surface and Volume Properties
  Accessible surface: 734.646  Positive charged surface: 501.856  Negative charged surface: 232.789  Volume: 404.625
  Hydrophobic surface: 499.725  Hydrophilic surface: 234.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.