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OTAVA-ZINC05552003

 MMsINC code: MMs02600777
Type: Neutral
Formula: C20H19NO3S2
SMILES:   S1\C(=C\c2c3c(ccc2)cccc3)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C20H19NO3S2/c1-12(2)10-16(19(23)24)21-18(22)17(26-20(21)25)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12,16H,10H2,1-2H3,(H,23,24)/b17-11-/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=123.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -7.67109  SlogP: 4.5403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108983  Sterimol/B1: 2.89445  Sterimol/B2: 3.22879  Sterimol/B3: 6.23906
  Sterimol/B4: 6.66516  Sterimol/L: 16.4169 
 
 Surface and Volume Properties
  Accessible surface: 601.744  Positive charged surface: 291.756  Negative charged surface: 300.818  Volume: 349.75
  Hydrophobic surface: 379.803  Hydrophilic surface: 221.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02600778
OTAVA-ZINC05552003