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COMGENEX-ZINC04607966

 MMsINC code: MMs01152065
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1cc(nc1CSc1oc2c(n1)cc(cc2)C)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C19H21N3O3S2/c1-11-4-5-16-14(6-11)21-19(25-16)27-10-17-20-15(9-26-17)18(23)22-7-12(2)24-13(3)8-22/h4-6,9,12-13H,7-8,10H2,1-3H3/t12-,13+

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Potential Energy
Epot(MMFF94)=95.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -5.72026  SlogP: 4.40082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341474  Sterimol/B1: 3.21874  Sterimol/B2: 3.43165  Sterimol/B3: 4.23001
  Sterimol/B4: 7.71702  Sterimol/L: 19.9636 
 
 Surface and Volume Properties
  Accessible surface: 670.792  Positive charged surface: 400.288  Negative charged surface: 270.505  Volume: 363.625
  Hydrophobic surface: 505.105  Hydrophilic surface: 165.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.