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CHEMDIV-ZINC06858371

 MMsINC code: MMs01047785
Type: Neutral
Formula: C19H16ClN3O2S
SMILES:   Clc1cc(ccc1)-c1nc(SC)c2Cc3c(Oc2n1)c(ncc3CO)C
InChI:   InChI=1/C19H16ClN3O2S/c1-10-16-14(12(9-24)8-21-10)7-15-18(25-16)22-17(23-19(15)26-2)11-4-3-5-13(20)6-11/h3-6,8,24H,7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.875 g/mol  logS: -6.52976  SlogP: 4.67749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142191  Sterimol/B1: 2.14942  Sterimol/B2: 2.4812  Sterimol/B3: 2.93641
  Sterimol/B4: 10.4799  Sterimol/L: 16.6049 
 
 Surface and Volume Properties
  Accessible surface: 622.849  Positive charged surface: 351.585  Negative charged surface: 264.995  Volume: 340
  Hydrophobic surface: 482.095  Hydrophilic surface: 140.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.