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PUBCHEM-ZINC05192442

 MMsINC code: MMs03222496
Type: Ionized
Formula: C10H15N2O4S-
SMILES:   S1(=O)CC2NC(=O)NC2C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=4.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.306 g/mol  logS: -0.90618  SlogP: -1.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675951  Sterimol/B1: 2.36404  Sterimol/B2: 3.67787  Sterimol/B3: 3.70178
  Sterimol/B4: 6.0638  Sterimol/L: 14.8605 
 
 Surface and Volume Properties
  Accessible surface: 455.368  Positive charged surface: 306.975  Negative charged surface: 148.393  Volume: 224.125
  Hydrophobic surface: 230.689  Hydrophilic surface: 224.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03222495
PUBCHEM-ZINC05192442