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CHEMSTAR-ZINC02052196

 MMsINC code: MMs01079750
Type: Neutral
Formula: C28H22N4O2S
SMILES:   S=C(Nc1cc(ccc1C)-c1oc2cccnc2n1)NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H22N4O2S/c1-18-14-15-21(27-31-25-23(34-27)13-8-16-29-25)17-22(18)30-28(35)32-26(33)24(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17,24H,1H3,(H2,30,32,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.576 g/mol  logS: -10.4499  SlogP: 5.84332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472455  Sterimol/B1: 2.17368  Sterimol/B2: 4.00048  Sterimol/B3: 4.10974
  Sterimol/B4: 11.3134  Sterimol/L: 18.9481 
 
 Surface and Volume Properties
  Accessible surface: 779.394  Positive charged surface: 447.197  Negative charged surface: 332.198  Volume: 449.75
  Hydrophobic surface: 638.255  Hydrophilic surface: 141.139
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.