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PUBCHEM-ZINC00205187

 MMsINC code: MMs02639288
Type: Neutral
Formula: C14H15N3O3S2
SMILES:   s1c(nnc1NC(=O)C1CCCCC1C(O)=O)-c1sccc1
InChI:   InChI=1/C14H15N3O3S2/c18-11(8-4-1-2-5-9(8)13(19)20)15-14-17-16-12(22-14)10-6-3-7-21-10/h3,6-9H,1-2,4-5H2,(H,19,20)(H,15,17,18)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.424 g/mol  logS: -4.92501  SlogP: 3.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266848  Sterimol/B1: 2.79396  Sterimol/B2: 3.46238  Sterimol/B3: 4.75679
  Sterimol/B4: 4.99815  Sterimol/L: 17.8468 
 
 Surface and Volume Properties
  Accessible surface: 545.556  Positive charged surface: 291.872  Negative charged surface: 253.683  Volume: 287.625
  Hydrophobic surface: 386.613  Hydrophilic surface: 158.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02639289
PUBCHEM-ZINC00205187