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IBS-ZINC00508338

 MMsINC code: MMs01743188
Type: Neutral
Formula: C16H16N4O3S
SMILES:   s1c(nnc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O)CC
InChI:   InChI=1/C16H16N4O3S/c1-2-13-18-19-16(24-13)17-12(21)8-5-9-20-14(22)10-6-3-4-7-11(10)15(20)23/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,19,21)

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Potential Energy
Epot(MMFF94)=37.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.395 g/mol  logS: -4.14712  SlogP: 2.11537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417137  Sterimol/B1: 2.5337  Sterimol/B2: 3.48598  Sterimol/B3: 4.62933
  Sterimol/B4: 5.4336  Sterimol/L: 20.011 
 
 Surface and Volume Properties
  Accessible surface: 597.876  Positive charged surface: 350.693  Negative charged surface: 247.182  Volume: 305.625
  Hydrophobic surface: 403.379  Hydrophilic surface: 194.497
 
 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.