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CHEMDIV-ZINC05068034

 MMsINC code: MMs00986785
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C18H20N4O3S2/c1-12(2)16(18(23)19-11-13-7-4-3-5-8-13)22-27(24,25)15-10-6-9-14-17(15)21-26-20-14/h3-10,12,16,22H,11H2,1-2H3,(H,19,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -4.40383  SlogP: 2.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112151  Sterimol/B1: 3.59351  Sterimol/B2: 3.84586  Sterimol/B3: 5.35078
  Sterimol/B4: 6.01713  Sterimol/L: 16.9773 
 
 Surface and Volume Properties
  Accessible surface: 597.103  Positive charged surface: 329.666  Negative charged surface: 267.438  Volume: 350.5
  Hydrophobic surface: 382.311  Hydrophilic surface: 214.792
 
 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.