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ASINEX-ZINC00929826

 MMsINC code: MMs00224244
Type: Neutral
Formula: C20H18N6OS2
SMILES:   s1c2CCCCc2nc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H18N6OS2/c27-17(25-20-24-15-8-4-5-9-16(15)29-20)11-28-19-14-10-23-26(18(14)21-12-22-19)13-6-2-1-3-7-13/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=91.7867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.537 g/mol  logS: -6.78157  SlogP: 3.88154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751312  Sterimol/B1: 2.82598  Sterimol/B2: 2.93052  Sterimol/B3: 4.41816
  Sterimol/B4: 4.43718  Sterimol/L: 23.6166 
 
 Surface and Volume Properties
  Accessible surface: 690.092  Positive charged surface: 454.625  Negative charged surface: 229.444  Volume: 375.25
  Hydrophobic surface: 524.817  Hydrophilic surface: 165.275
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.