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IFLAB-ZINC04263060

 MMsINC code: MMs02031572
Type: Neutral
Formula: C9H12N2O3S2
SMILES:   s1ccnc1NC(=O)CSCCC(OC)=O
InChI:   InChI=1/C9H12N2O3S2/c1-14-8(13)2-4-15-6-7(12)11-9-10-3-5-16-9/h3,5H,2,4,6H2,1H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=36.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.338 g/mol  logS: -2.34031  SlogP: 1.3779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100874  Sterimol/B1: 2.37554  Sterimol/B2: 2.37559  Sterimol/B3: 3.08873
  Sterimol/B4: 3.5848  Sterimol/L: 18.4226 
 
 Surface and Volume Properties
  Accessible surface: 491.044  Positive charged surface: 330.091  Negative charged surface: 160.953  Volume: 224.625
  Hydrophobic surface: 337.731  Hydrophilic surface: 153.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.