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ENAMINE-ZINC03423386

 MMsINC code: MMs01433116
Type: Neutral
Formula: C15H18ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)NC(=O)NCCC(C)C
InChI:   InChI=1/C15H18ClN3O2S2/c1-9(2)5-6-17-14(21)19-13(20)8-22-15-18-11-7-10(16)3-4-12(11)23-15/h3-4,7,9H,5-6,8H2,1-2H3,(H2,17,19,20,21)

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Potential Energy
Epot(MMFF94)=28.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.913 g/mol  logS: -6.38794  SlogP: 3.9137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103407  Sterimol/B1: 2.39507  Sterimol/B2: 2.96655  Sterimol/B3: 3.653
  Sterimol/B4: 5.30362  Sterimol/L: 23.0496 
 
 Surface and Volume Properties
  Accessible surface: 631.811  Positive charged surface: 339.773  Negative charged surface: 292.038  Volume: 326.25
  Hydrophobic surface: 415.871  Hydrophilic surface: 215.94
 
 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: no related molecules available.