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ASINEX-ZINC00862545

 MMsINC code: MMs00198010
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S=C1NC(C(C(=O)Nc2ccc(OC)cc2)=C(N1)C)c1cc(OC)ccc1
InChI:   InChI=1/C20H21N3O3S/c1-12-17(19(24)22-14-7-9-15(25-2)10-8-14)18(23-20(27)21-12)13-5-4-6-16(11-13)26-3/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.42322  SlogP: 3.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119477  Sterimol/B1: 2.2257  Sterimol/B2: 3.07952  Sterimol/B3: 4.41738
  Sterimol/B4: 10.8068  Sterimol/L: 17.6203 
 
 Surface and Volume Properties
  Accessible surface: 636.734  Positive charged surface: 399.943  Negative charged surface: 236.791  Volume: 358.375
  Hydrophobic surface: 475.501  Hydrophilic surface: 161.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.