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PUBCHEM-ZINC05951753

 MMsINC code: MMs03457604
Type: Neutral
Formula: C14H16ClN3OS
SMILES:   Clc1ccc(cc1)\C=N\C=1SC(CCCC)C(=O)NN=1
InChI:   InChI=1/C14H16ClN3OS/c1-2-3-4-12-13(19)17-18-14(20-12)16-9-10-5-7-11(15)8-6-10/h5-9,12H,2-4H2,1H3,(H,17,19)/b16-9+/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=60.6216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.821 g/mol  logS: -5.74272  SlogP: 3.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600467  Sterimol/B1: 2.18643  Sterimol/B2: 2.70818  Sterimol/B3: 4.28313
  Sterimol/B4: 8.60023  Sterimol/L: 15.7454 
 
 Surface and Volume Properties
  Accessible surface: 557.488  Positive charged surface: 299.135  Negative charged surface: 258.353  Volume: 282.625
  Hydrophobic surface: 387.725  Hydrophilic surface: 169.763
 
 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.