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PUBCHEM-ZINC05950414

 MMsINC code: MMs03457142
Type: Ionized
Formula: C13H17N2O4S-
SMILES:   s1cc(nc1C1N(CCC1)C(OC(C)(C)C)=O)C(=O)[O-]
InChI:   InChI=1/C13H18N2O4S/c1-13(2,3)19-12(18)15-6-4-5-9(15)10-14-8(7-20-10)11(16)17/h7,9H,4-6H2,1-3H3,(H,16,17)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -2.12007  SlogP: 1.6741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132401  Sterimol/B1: 3.15568  Sterimol/B2: 3.23081  Sterimol/B3: 4.18495
  Sterimol/B4: 7.74804  Sterimol/L: 13.5513 
 
 Surface and Volume Properties
  Accessible surface: 517.362  Positive charged surface: 307.433  Negative charged surface: 209.929  Volume: 269.375
  Hydrophobic surface: 347.109  Hydrophilic surface: 170.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03457141
PUBCHEM-ZINC05950414