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OTAVA-ZINC00949925

 MMsINC code: MMs02557563
Type: Neutral
Formula: C20H20ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N\N=C(/C)\c2ccccc2O)n1CC
InChI:   InChI=1/C20H20ClN5O2S/c1-3-26-19(14-8-10-15(21)11-9-14)24-25-20(26)29-12-18(28)23-22-13(2)16-6-4-5-7-17(16)27/h4-11,27H,3,12H2,1-2H3,(H,23,28)/b22-13+

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Potential Energy
Epot(MMFF94)=125.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.932 g/mol  logS: -7.37161  SlogP: 4.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00764581  Sterimol/B1: 2.14305  Sterimol/B2: 2.50814  Sterimol/B3: 3.46072
  Sterimol/B4: 6.89761  Sterimol/L: 23.9806 
 
 Surface and Volume Properties
  Accessible surface: 701.64  Positive charged surface: 374.698  Negative charged surface: 326.942  Volume: 383.375
  Hydrophobic surface: 528.058  Hydrophilic surface: 173.582
 
 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.