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ASINEX-ZINC04298572

 MMsINC code: MMs00323345
Type: Neutral
Formula: C9H17NO4S2
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)/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.37 g/mol  logS: -1.00875  SlogP: -0.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684438  Sterimol/B1: 2.59763  Sterimol/B2: 3.03577  Sterimol/B3: 3.3951
  Sterimol/B4: 7.41623  Sterimol/L: 14.4095 
 
 Surface and Volume Properties
  Accessible surface: 465.507  Positive charged surface: 268.059  Negative charged surface: 197.447  Volume: 228.625
  Hydrophobic surface: 267.181  Hydrophilic surface: 198.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00323346
ASINEX-ZINC04298572