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ASINEX-ZINC04898290

 MMsINC code: MMs00398585
Type: Neutral
Formula: C20H20N4OS2
SMILES:   s1c2c(ncnc2SCC(=O)NCCC)c2cc3c(nc12)c(cc(c3)C)C
InChI:   InChI=1/C20H20N4OS2/c1-4-5-21-15(25)9-26-20-18-17(22-10-23-20)14-8-13-7-11(2)6-12(3)16(13)24-19(14)27-18/h6-8,10H,4-5,9H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=64.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.539 g/mol  logS: -7.62529  SlogP: 4.62784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00505869  Sterimol/B1: 2.37485  Sterimol/B2: 2.51218  Sterimol/B3: 4.39225
  Sterimol/B4: 5.90175  Sterimol/L: 23.3106 
 
 Surface and Volume Properties
  Accessible surface: 687.507  Positive charged surface: 439.983  Negative charged surface: 236.425  Volume: 368.375
  Hydrophobic surface: 498.255  Hydrophilic surface: 189.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.