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OTAVA-ZINC05236516

 MMsINC code: MMs02590308
Type: Neutral
Formula: C16H13ClN4O2S
SMILES:   Clc1ccc(cc1)CSc1nncn1\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C16H13ClN4O2S/c17-13-4-1-11(2-5-13)9-24-16-20-18-10-21(16)19-8-12-3-6-14(22)7-15(12)23/h1-8,10,22-23H,9H2/b19-8+

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Potential Energy
Epot(MMFF94)=82.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.825 g/mol  logS: -5.28596  SlogP: 3.7836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367249  Sterimol/B1: 2.42269  Sterimol/B2: 4.82752  Sterimol/B3: 4.84516
  Sterimol/B4: 6.30712  Sterimol/L: 18.0438 
 
 Surface and Volume Properties
  Accessible surface: 603.018  Positive charged surface: 318.644  Negative charged surface: 284.374  Volume: 312.75
  Hydrophobic surface: 417.646  Hydrophilic surface: 185.372
 
 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.