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ASINEX-ZINC00868838

 MMsINC code: MMs00200739
Type: Neutral
Formula: C23H23N3O3S
SMILES:   S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N=C1N1CCN(CC1)C(=O)C
InChI:   InChI=1/C23H23N3O3S/c1-17(27)25-11-13-26(14-12-25)23-24-22(28)21(30-23)15-18-7-9-20(10-8-18)29-16-19-5-3-2-4-6-19/h2-10,15H,11-14,16H2,1H3/b21-15-

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Potential Energy
Epot(MMFF94)=123.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.1205  SlogP: 3.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274109  Sterimol/B1: 2.1341  Sterimol/B2: 3.14233  Sterimol/B3: 3.69433
  Sterimol/B4: 10.3621  Sterimol/L: 20.8465 
 
 Surface and Volume Properties
  Accessible surface: 718.153  Positive charged surface: 439.606  Negative charged surface: 278.547  Volume: 397.5
  Hydrophobic surface: 564.88  Hydrophilic surface: 153.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.