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ENAMINE-ZINC03364375

 MMsINC code: MMs01397707
Type: Neutral
Formula: C23H20N6O2S
SMILES:   S(CC(=O)Nc1cc2[nH]ncc2cc1)c1nnc(n1Cc1occc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H20N6O2S/c1-15-4-6-16(7-5-15)22-27-28-23(29(22)13-19-3-2-10-31-19)32-14-21(30)25-18-9-8-17-12-24-26-20(17)11-18/h2-12H,13-14H2,1H3,(H,24,26)(H,25,30)

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Potential Energy
Epot(MMFF94)=113.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.519 g/mol  logS: -8.45873  SlogP: 4.76832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136086  Sterimol/B1: 3.14121  Sterimol/B2: 3.44263  Sterimol/B3: 3.58556
  Sterimol/B4: 7.40603  Sterimol/L: 22.7497 
 
 Surface and Volume Properties
  Accessible surface: 724.165  Positive charged surface: 417.696  Negative charged surface: 300.517  Volume: 407.375
  Hydrophobic surface: 549.127  Hydrophilic surface: 175.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.