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CHEMBRIDGE-ZINC04868529

 MMsINC code: MMs00806494
Type: Neutral
Formula: C20H15N3O3S
SMILES:   s1ccnc1NC(=O)c1cc2c(cc1)C(=O)N(C(C)c1ccccc1)C2=O
InChI:   InChI=1/C20H15N3O3S/c1-12(13-5-3-2-4-6-13)23-18(25)15-8-7-14(11-16(15)19(23)26)17(24)22-20-21-9-10-27-20/h2-12H,1H3,(H,21,22,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=83.6658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.424 g/mol  logS: -5.4712  SlogP: 3.8481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680078  Sterimol/B1: 2.41405  Sterimol/B2: 3.31133  Sterimol/B3: 4.82727
  Sterimol/B4: 6.82295  Sterimol/L: 19.2683 
 
 Surface and Volume Properties
  Accessible surface: 615.139  Positive charged surface: 326.289  Negative charged surface: 288.85  Volume: 336.375
  Hydrophobic surface: 461.121  Hydrophilic surface: 154.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.