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IBS-ZINC04073925

 MMsINC code: MMs01878514
Type: Ionized
Formula: C10H15N2O4S-
SMILES:   S1CC2NC(=O)NC2(O)C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O4S/c13-8(14)4-2-1-3-7-10(16)6(5-17-7)11-9(15)12-10/h6-7,16H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=10.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.306 g/mol  logS: -1.49083  SlogP: -1.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710348  Sterimol/B1: 2.30765  Sterimol/B2: 3.34219  Sterimol/B3: 3.5126
  Sterimol/B4: 5.56051  Sterimol/L: 14.9923 
 
 Surface and Volume Properties
  Accessible surface: 462.934  Positive charged surface: 291.151  Negative charged surface: 171.783  Volume: 222.625
  Hydrophobic surface: 187.377  Hydrophilic surface: 275.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01878513
IBS-ZINC04073925