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CHEMDIV-ZINC04035181

 MMsINC code: MMs00923587
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)N3CCCCC3)ccc2nc1C
InChI:   InChI=1/C15H19N3O3S2/c1-11-17-13-6-5-12(9-14(13)22-11)23(20,21)16-10-15(19)18-7-3-2-4-8-18/h5-6,9,16H,2-4,7-8,10H2,1H3

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Potential Energy
Epot(MMFF94)=28.4003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -2.72099  SlogP: 1.89552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716722  Sterimol/B1: 2.36111  Sterimol/B2: 3.66025  Sterimol/B3: 4.02093
  Sterimol/B4: 9.14929  Sterimol/L: 15.8741 
 
 Surface and Volume Properties
  Accessible surface: 583.091  Positive charged surface: 350.267  Negative charged surface: 232.823  Volume: 308.375
  Hydrophobic surface: 443.703  Hydrophilic surface: 139.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.