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CHEMDIV-ZINC02948806

 MMsINC code: MMs00896932
Type: Neutral
Formula: C23H22N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nc(NCc2ccc(OC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C23H22N4O3S/c1-29-17-10-8-16(9-11-17)13-25-22-19-6-2-3-7-20(19)26-23(27-22)31-15-21(28)24-14-18-5-4-12-30-18/h2-12H,13-15H2,1H3,(H,24,28)(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.52 g/mol  logS: -7.3756  SlogP: 4.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239321  Sterimol/B1: 2.73753  Sterimol/B2: 3.19394  Sterimol/B3: 4.83851
  Sterimol/B4: 8.30215  Sterimol/L: 24.4757 
 
 Surface and Volume Properties
  Accessible surface: 769.358  Positive charged surface: 462.584  Negative charged surface: 301.385  Volume: 407.25
  Hydrophobic surface: 607.115  Hydrophilic surface: 162.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.