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ASINEX-ZINC01358903

 MMsINC code: MMs00245322
Type: Neutral
Formula: C21H27N3O2S
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)CN(C(=O)C1CCC1)C1CCCC1
InChI:   InChI=1/C21H27N3O2S/c25-19-18-15-10-3-4-11-16(15)27-20(18)23-17(22-19)12-24(14-8-1-2-9-14)21(26)13-6-5-7-13/h13-14H,1-12H2,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=65.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -5.09185  SlogP: 3.97154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987542  Sterimol/B1: 3.94762  Sterimol/B2: 4.18682  Sterimol/B3: 5.47597
  Sterimol/B4: 5.59703  Sterimol/L: 16.1071 
 
 Surface and Volume Properties
  Accessible surface: 622.51  Positive charged surface: 324.528  Negative charged surface: 148.426  Volume: 367.125
  Hydrophobic surface: 541.397  Hydrophilic surface: 81.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.