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PUBCHEM-ZINC04314737

 MMsINC code: MMs03113333
Type: Neutral
Formula: C14H16ClN5O3S2
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1N
InChI:   InChI=1/C14H16ClN5O3S2/c15-11-4-2-1-3-10(11)13-18-19-14(20(13)16)24-7-12(21)17-9-5-6-25(22,23)8-9/h1-4,9H,5-8,16H2,(H,17,21)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=73.8228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.899 g/mol  logS: -5.64075  SlogP: 0.7077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203343  Sterimol/B1: 3.1588  Sterimol/B2: 3.33094  Sterimol/B3: 3.89015
  Sterimol/B4: 5.96015  Sterimol/L: 20.1924 
 
 Surface and Volume Properties
  Accessible surface: 621.466  Positive charged surface: 319.033  Negative charged surface: 302.432  Volume: 322.25
  Hydrophobic surface: 389.934  Hydrophilic surface: 231.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.