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ANALYTICONDISCOVERY-ZINC03839579

 MMsINC code: MMs00026664
Type: Neutral
Formula: C10H17NO3S2
SMILES:   S(CC)C1CCN(C(=O)CSC)C1C(O)=O
InChI:   InChI=1/C10H17NO3S2/c1-3-16-7-4-5-11(8(12)6-15-2)9(7)10(13)14/h7,9H,3-6H2,1-2H3,(H,13,14)/t7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.382 g/mol  logS: -2.31454  SlogP: 1.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497915  Sterimol/B1: 2.44266  Sterimol/B2: 2.56298  Sterimol/B3: 3.89212
  Sterimol/B4: 6.23408  Sterimol/L: 16.3123 
 
 Surface and Volume Properties
  Accessible surface: 488.668  Positive charged surface: 312.081  Negative charged surface: 176.587  Volume: 240.125
  Hydrophobic surface: 297.496  Hydrophilic surface: 191.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00026665
ANALYTICONDISCOVERY-ZINC03839579