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PUBCHEM-ZINC06206572

 MMsINC code: MMs03614324
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1c(ccc1C)C(N1CCCC1C(O)=O)c1sc2c(n1)cccc2
InChI:   InChI=1/C18H18N2O2S2/c1-11-8-9-15(23-11)16(20-10-4-6-13(20)18(21)22)17-19-12-5-2-3-7-14(12)24-17/h2-3,5,7-9,13,16H,4,6,10H2,1H3,(H,21,22)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=103.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -4.20944  SlogP: 4.40012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149928  Sterimol/B1: 2.36415  Sterimol/B2: 3.5179  Sterimol/B3: 4.62306
  Sterimol/B4: 9.9853  Sterimol/L: 13.8043 
 
 Surface and Volume Properties
  Accessible surface: 566.835  Positive charged surface: 331.817  Negative charged surface: 235.018  Volume: 321.5
  Hydrophobic surface: 496.107  Hydrophilic surface: 70.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.