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IFLAB-ZINC04248541

 MMsINC code: MMs02029184
Type: Neutral
Formula: C12H15N3O3S
SMILES:   S1C=C(n2cc(nc12)CCNC(=O)CCC(O)=O)C
InChI:   InChI=1/C12H15N3O3S/c1-8-7-19-12-14-9(6-15(8)12)4-5-13-10(16)2-3-11(17)18/h6-7H,2-5H2,1H3,(H,13,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=29.7921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -1.52506  SlogP: 1.33057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287784  Sterimol/B1: 2.2877  Sterimol/B2: 2.38675  Sterimol/B3: 4.32844
  Sterimol/B4: 5.70761  Sterimol/L: 18.5054 
 
 Surface and Volume Properties
  Accessible surface: 528.938  Positive charged surface: 316.874  Negative charged surface: 212.064  Volume: 254.25
  Hydrophobic surface: 337.051  Hydrophilic surface: 191.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02029185
IFLAB-ZINC04248541