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CHEMDIV-ZINC02965382

 MMsINC code: MMs00899340
Type: Neutral
Formula: C21H19N3O4S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)C=1N2C(=NC(C(C)C)C2=O)c2c(N=1)cccc2
InChI:   InChI=1/C21H19N3O4S/c1-11(2)18-20(28)24-19(23-18)13-5-3-4-6-14(13)22-21(24)29-10-17(27)12-7-8-15(25)16(26)9-12/h3-9,11,18,25-26H,10H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.466 g/mol  logS: -5.87032  SlogP: 3.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150247  Sterimol/B1: 2.46517  Sterimol/B2: 3.56195  Sterimol/B3: 3.89244
  Sterimol/B4: 8.51316  Sterimol/L: 18.5843 
 
 Surface and Volume Properties
  Accessible surface: 663.356  Positive charged surface: 394.624  Negative charged surface: 268.732  Volume: 368
  Hydrophobic surface: 416.826  Hydrophilic surface: 246.53
 
 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.