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ASINEX-ZINC00780201

 MMsINC code: MMs00160104
Type: Neutral
Formula: C19H22N4O4S
SMILES:   S(=O)(=O)(N=C1NCN(CN1)CCOC(=O)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N4O4S/c1-15-7-9-17(10-8-15)28(25,26)22-19-20-13-23(14-21-19)11-12-27-18(24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=22.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.475 g/mol  logS: -3.85377  SlogP: 1.30652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425084  Sterimol/B1: 2.45532  Sterimol/B2: 4.30063  Sterimol/B3: 4.75393
  Sterimol/B4: 6.16362  Sterimol/L: 21.1958 
 
 Surface and Volume Properties
  Accessible surface: 690.639  Positive charged surface: 422.358  Negative charged surface: 268.282  Volume: 365.375
  Hydrophobic surface: 524.468  Hydrophilic surface: 166.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.