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ASINEX-ZINC02818271

 MMsINC code: MMs00278528
Type: Neutral
Formula: C20H18N4OS2
SMILES:   s1c2CCCc2c2c1N=C(SCc1[nH]c3c(n1)cccc3)N(CC=C)C2=O
InChI:   InChI=1/C20H18N4OS2/c1-2-10-24-19(25)17-12-6-5-9-15(12)27-18(17)23-20(24)26-11-16-21-13-7-3-4-8-14(13)22-16/h2-4,7-8H,1,5-6,9-11H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=54.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -6.18755  SlogP: 4.94214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414372  Sterimol/B1: 2.097  Sterimol/B2: 3.1773  Sterimol/B3: 4.55953
  Sterimol/B4: 8.9032  Sterimol/L: 19.6441 
 
 Surface and Volume Properties
  Accessible surface: 651.807  Positive charged surface: 397.298  Negative charged surface: 254.51  Volume: 358.5
  Hydrophobic surface: 498.381  Hydrophilic surface: 153.426
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.