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CHEMDIV-ZINC02927705

 MMsINC code: MMs00892715
Type: Neutral
Formula: C12H15N3O3S
SMILES:   s1c2N=CN(CC(=O)NCCOC)C(=O)c2cc1C
InChI:   InChI=1/C12H15N3O3S/c1-8-5-9-11(19-8)14-7-15(12(9)17)6-10(16)13-3-4-18-2/h5,7H,3-4,6H2,1-2H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=34.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -2.57535  SlogP: 0.93472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035151  Sterimol/B1: 2.42021  Sterimol/B2: 3.13067  Sterimol/B3: 3.4754
  Sterimol/B4: 5.23203  Sterimol/L: 17.9093 
 
 Surface and Volume Properties
  Accessible surface: 523.621  Positive charged surface: 357.512  Negative charged surface: 166.109  Volume: 254.875
  Hydrophobic surface: 397.129  Hydrophilic surface: 126.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.