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OTAVA-ZINC05606095

 MMsINC code: MMs02604098
Type: Neutral
Formula: C16H18N4O4S
SMILES:   s1c(C(OCC=C)=O)c(nc1NC(=O)CN1C(=CC(=NC1=O)C)C)C
InChI:   InChI=1/C16H18N4O4S/c1-5-6-24-14(22)13-11(4)18-15(25-13)19-12(21)8-20-10(3)7-9(2)17-16(20)23/h5,7H,1,6,8H2,2-4H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=58.8239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -3.6862  SlogP: 2.53312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584268  Sterimol/B1: 3.77646  Sterimol/B2: 3.95087  Sterimol/B3: 4.794
  Sterimol/B4: 8.58786  Sterimol/L: 16.6933 
 
 Surface and Volume Properties
  Accessible surface: 636.876  Positive charged surface: 373.904  Negative charged surface: 262.972  Volume: 324.625
  Hydrophobic surface: 411.325  Hydrophilic surface: 225.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.