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ENAMINE-ZINC03332135

 MMsINC code: MMs01377421
Type: Neutral
Formula: C11H15N3O4S
SMILES:   s1cccc1CNC(=O)COC(=O)C(NC(=O)N)C
InChI:   InChI=1/C11H15N3O4S/c1-7(14-11(12)17)10(16)18-6-9(15)13-5-8-3-2-4-19-8/h2-4,7H,5-6H2,1H3,(H,13,15)(H3,12,14,17)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=6.37938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -2.19284  SlogP: 0.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312357  Sterimol/B1: 2.17025  Sterimol/B2: 2.53724  Sterimol/B3: 4.37425
  Sterimol/B4: 4.91379  Sterimol/L: 18.4899 
 
 Surface and Volume Properties
  Accessible surface: 537.802  Positive charged surface: 317.762  Negative charged surface: 220.04  Volume: 252.125
  Hydrophobic surface: 303.974  Hydrophilic surface: 233.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.