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NCID-ZINC01731665

 MMsINC code: MMs02354469
Type: Ionized
Formula: C11H16NOS2+
SMILES:   S(C(SC(C[NH3+])C)=O)c1cc(ccc1)C
InChI:   InChI=1/C11H15NOS2/c1-8-4-3-5-10(6-8)15-11(13)14-9(2)7-12/h3-6,9H,7,12H2,1-2H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.387 g/mol  logS: -4.30953  SlogP: 2.57072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461586  Sterimol/B1: 2.30738  Sterimol/B2: 2.46589  Sterimol/B3: 4.63786
  Sterimol/B4: 6.07726  Sterimol/L: 14.36 
 
 Surface and Volume Properties
  Accessible surface: 480.888  Positive charged surface: 302.219  Negative charged surface: 178.67  Volume: 235.75
  Hydrophobic surface: 307.689  Hydrophilic surface: 173.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02354468
NCID-ZINC01731665