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ASINEX-ZINC04298572

 MMsINC code: MMs00323346
Type: Ionized
Formula: C9H16NO4S2-
SMILES:   S(CCC(NC1CCS(=O)(=O)C1)C(=O)[O-])C
InChI:   InChI=1/C9H17NO4S2/c1-15-4-2-8(9(11)12)10-7-3-5-16(13,14)6-7/h7-8,10H,2-6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=34.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.362 g/mol  logS: -1.2692  SlogP: -1.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847814  Sterimol/B1: 2.49926  Sterimol/B2: 3.41473  Sterimol/B3: 3.67241
  Sterimol/B4: 6.82871  Sterimol/L: 14.4601 
 
 Surface and Volume Properties
  Accessible surface: 466.083  Positive charged surface: 245.906  Negative charged surface: 220.177  Volume: 228
  Hydrophobic surface: 269.712  Hydrophilic surface: 196.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00323345
ASINEX-ZINC04298572