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CHEMDIV-ZINC02965486

 MMsINC code: MMs00899373
Type: Neutral
Formula: C19H15N3O4S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)C=1N2C(=NC(C)C2=O)c2c(N=1)cccc2
InChI:   InChI=1/C19H15N3O4S/c1-10-18(26)22-17(20-10)12-4-2-3-5-13(12)21-19(22)27-9-16(25)11-6-7-14(23)15(24)8-11/h2-8,10,23-24H,9H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=79.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -5.46678  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131022  Sterimol/B1: 2.40812  Sterimol/B2: 2.54574  Sterimol/B3: 3.6155
  Sterimol/B4: 9.40913  Sterimol/L: 17.1796 
 
 Surface and Volume Properties
  Accessible surface: 617.978  Positive charged surface: 352.985  Negative charged surface: 264.993  Volume: 335.25
  Hydrophobic surface: 375.098  Hydrophilic surface: 242.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.