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OTAVA-ZINC01965135

 MMsINC code: MMs02573834
Type: Neutral
Formula: C25H22N4O3S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(c1N)-c1ccc(OCC)cc1)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C25H22N4O3S/c1-3-32-18-12-10-17(11-13-18)29-24(26)23(33(30,31)19-14-8-16(2)9-15-19)22-25(29)28-21-7-5-4-6-20(21)27-22/h4-15H,3,26H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -7.21847  SlogP: 4.69582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108295  Sterimol/B1: 3.34876  Sterimol/B2: 4.38513  Sterimol/B3: 6.04867
  Sterimol/B4: 9.90983  Sterimol/L: 17.8246 
 
 Surface and Volume Properties
  Accessible surface: 735.168  Positive charged surface: 421.16  Negative charged surface: 314.008  Volume: 419.25
  Hydrophobic surface: 590.357  Hydrophilic surface: 144.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.