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ASINEX-ZINC06678580

 MMsINC code: MMs00442783
Type: Neutral
Formula: C21H18N4O3S
SMILES:   s1ccnc1NC(=O)CN1c2c(cccc2)C(=O)N(CCc2ccccc2)C1=O
InChI:   InChI=1/C21H18N4O3S/c26-18(23-20-22-11-13-29-20)14-25-17-9-5-4-8-16(17)19(27)24(21(25)28)12-10-15-6-2-1-3-7-15/h1-9,11,13H,10,12,14H2,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=68.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -5.02309  SlogP: 3.40667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061804  Sterimol/B1: 3.47328  Sterimol/B2: 3.88692  Sterimol/B3: 3.967
  Sterimol/B4: 9.17191  Sterimol/L: 18.2422 
 
 Surface and Volume Properties
  Accessible surface: 658.242  Positive charged surface: 371.124  Negative charged surface: 287.118  Volume: 366.25
  Hydrophobic surface: 537.326  Hydrophilic surface: 120.916
 
 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.