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CHEMDIV-ZINC04931146

 MMsINC code: MMs00970038
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccc(cc1)C(=O)C)c1nc[nH]c1
InChI:   InChI=1/C17H20N4O4S/c1-12(22)13-4-6-15(7-5-13)20-17(23)14-3-2-8-21(10-14)26(24,25)16-9-18-11-19-16/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,18,19)(H,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.4039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -2.83148  SlogP: 1.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762261  Sterimol/B1: 3.85812  Sterimol/B2: 4.66251  Sterimol/B3: 4.78787
  Sterimol/B4: 4.95276  Sterimol/L: 17.8219 
 
 Surface and Volume Properties
  Accessible surface: 607.372  Positive charged surface: 381.203  Negative charged surface: 226.169  Volume: 330.5
  Hydrophobic surface: 415.907  Hydrophilic surface: 191.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.