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ASINEX-ZINC01329927

 MMsINC code: MMs00236916
Type: Neutral
Formula: C25H22N4O4S2
SMILES:   S(CC(=O)N1c2c(CCc3c1cccc3)cccc2)c1oc(nn1)-c1ccc(NS(=O)(=O)C)
cc1
InChI:   InChI=1/C25H22N4O4S2/c1-35(31,32)28-20-14-12-19(13-15-20)24-26-27-25(33-24)34-16-23(30)29-21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)29/h2-9,12-15,28H,10-11,16H2,1H3

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Potential Energy
Epot(MMFF94)=139.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.607 g/mol  logS: -8.74623  SlogP: 4.66364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036555  Sterimol/B1: 2.37769  Sterimol/B2: 5.45265  Sterimol/B3: 5.45304
  Sterimol/B4: 6.13484  Sterimol/L: 22.9682 
 
 Surface and Volume Properties
  Accessible surface: 775.663  Positive charged surface: 401.215  Negative charged surface: 374.448  Volume: 442.625
  Hydrophobic surface: 556.647  Hydrophilic surface: 219.016
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.