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PUBCHEM-ZINC02017960

 MMsINC code: MMs02853652
Type: Ionized
Formula: C16H22NO2S2+
SMILES:   s1cc(cc1)C(O)(CC([NH+]1CCOCC1)C)c1ccsc1
InChI:   InChI=1/C16H21NO2S2/c1-13(17-4-6-19-7-5-17)10-16(18,14-2-8-20-11-14)15-3-9-21-12-15/h2-3,8-9,11-13,18H,4-7,10H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=61.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.489 g/mol  logS: -2.92526  SlogP: 2.0507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165825  Sterimol/B1: 2.06171  Sterimol/B2: 5.28661  Sterimol/B3: 6.15103
  Sterimol/B4: 6.32513  Sterimol/L: 14.2449 
 
 Surface and Volume Properties
  Accessible surface: 540.397  Positive charged surface: 326.318  Negative charged surface: 214.079  Volume: 314.125
  Hydrophobic surface: 472.931  Hydrophilic surface: 67.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02853651
PUBCHEM-ZINC02017960