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IFLAB-ZINC04087017

 MMsINC code: MMs02014791
Type: Neutral
Formula: C16H16ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCN(C2)C)c1C(=O)N
InChI:   InChI=1/C16H16ClN3O2S/c1-20-7-6-11-12(8-20)23-16(13(11)14(18)21)19-15(22)9-2-4-10(17)5-3-9/h2-5H,6-8H2,1H3,(H2,18,21)(H,19,22)

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Potential Energy
Epot(MMFF94)=77.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -4.51453  SlogP: 3.00697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194034  Sterimol/B1: 2.84199  Sterimol/B2: 2.99337  Sterimol/B3: 3.14715
  Sterimol/B4: 6.81804  Sterimol/L: 18.4896 
 
 Surface and Volume Properties
  Accessible surface: 569.126  Positive charged surface: 331.424  Negative charged surface: 237.702  Volume: 306
  Hydrophobic surface: 434.569  Hydrophilic surface: 134.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02014792
IFLAB-ZINC04087017