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CHEMBRIDGE-ZINC01188926

 MMsINC code: MMs00684207
Type: Neutral
Formula: C21H16ClN3O2S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=N\N=C/1\SC(Cc2ccccc2)C(=O)N\1
InChI:   InChI=1/C21H16ClN3O2S/c22-16-8-6-15(7-9-16)18-11-10-17(27-18)13-23-25-21-24-20(26)19(28-21)12-14-4-2-1-3-5-14/h1-11,13,19H,12H2,(H,24,25,26)/b23-13+/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.897 g/mol  logS: -8.15942  SlogP: 4.76417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178124  Sterimol/B1: 2.98204  Sterimol/B2: 3.02439  Sterimol/B3: 3.08107
  Sterimol/B4: 9.64545  Sterimol/L: 16.6856 
 
 Surface and Volume Properties
  Accessible surface: 694.461  Positive charged surface: 349.894  Negative charged surface: 344.567  Volume: 368.375
  Hydrophobic surface: 541.83  Hydrophilic surface: 152.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.