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IFLAB-ZINC04164324

 MMsINC code: MMs02023641
Type: Neutral
Formula: C14H11ClN4O2S
SMILES:   Clc1ccc(cc1)-c1n2N=C(SCC(OC)=O)C=Cc2nn1
InChI:   InChI=1/C14H11ClN4O2S/c1-21-13(20)8-22-12-7-6-11-16-17-14(19(11)18-12)9-2-4-10(15)5-3-9/h2-7H,8H2,1H3

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Potential Energy
Epot(MMFF94)=64.4814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.787 g/mol  logS: -5.75143  SlogP: 2.6931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0130223  Sterimol/B1: 2.38371  Sterimol/B2: 2.52972  Sterimol/B3: 5.75412
  Sterimol/B4: 7.9913  Sterimol/L: 13.8488 
 
 Surface and Volume Properties
  Accessible surface: 548.139  Positive charged surface: 268.4  Negative charged surface: 279.739  Volume: 283
  Hydrophobic surface: 412.011  Hydrophilic surface: 136.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.