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PUBCHEM-ZINC04689724

 MMsINC code: MMs03157119
Type: Neutral
Formula: C13H13IN2O2S
SMILES:   Ic1cc(ccc1O)\C=C/1\NC(=S)N(CCC)C\1=O
InChI:   InChI=1/C13H13IN2O2S/c1-2-5-16-12(18)10(15-13(16)19)7-8-3-4-11(17)9(14)6-8/h3-4,6-7,17H,2,5H2,1H3,(H,15,19)/b10-7-

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Potential Energy
Epot(MMFF94)=55.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.229 g/mol  logS: -4.76727  SlogP: 2.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323787  Sterimol/B1: 2.68822  Sterimol/B2: 4.25984  Sterimol/B3: 4.30865
  Sterimol/B4: 5.39664  Sterimol/L: 15.5844 
 
 Surface and Volume Properties
  Accessible surface: 530.409  Positive charged surface: 245.587  Negative charged surface: 284.822  Volume: 275.375
  Hydrophobic surface: 348.545  Hydrophilic surface: 181.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.