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ASINEX-ZINC04719576

 MMsINC code: MMs00365434
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S1\C(=N/N=C\c2oc(cc2)-c2ccccc2)\N(CC=C)C(=O)C1Cc1ccccc1
InChI:   InChI=1/C24H21N3O2S/c1-2-15-27-23(28)22(16-18-9-5-3-6-10-18)30-24(27)26-25-17-20-13-14-21(29-20)19-11-7-4-8-12-19/h2-14,17,22H,1,15-16H2/b25-17-,26-24-/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.81537  SlogP: 5.00917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113675  Sterimol/B1: 2.35643  Sterimol/B2: 2.37465  Sterimol/B3: 6.79528
  Sterimol/B4: 8.75567  Sterimol/L: 18.1582 
 
 Surface and Volume Properties
  Accessible surface: 681.047  Positive charged surface: 378.319  Negative charged surface: 302.727  Volume: 403.125
  Hydrophobic surface: 538.497  Hydrophilic surface: 142.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.