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ANALYTICONDISCOVERY-ZINC03839579

 MMsINC code: MMs00026665
Type: Ionized
Formula: C10H16NO3S2-
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)/p-1/t7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.374 g/mol  logS: -2.57499  SlogP: -0.1781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514408  Sterimol/B1: 2.55586  Sterimol/B2: 2.68454  Sterimol/B3: 4.08822
  Sterimol/B4: 5.89812  Sterimol/L: 16.1517 
 
 Surface and Volume Properties
  Accessible surface: 480.86  Positive charged surface: 275.567  Negative charged surface: 205.293  Volume: 240.75
  Hydrophobic surface: 284.171  Hydrophilic surface: 196.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00026664
ANALYTICONDISCOVERY-ZINC03839579