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OTAVA-ZINC05214134

 MMsINC code: MMs02589160
Type: Neutral
Formula: C18H21NO3S2
SMILES:   S1\C(=C/c2ccc(cc2)C(C)C)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C18H21NO3S2/c1-10(2)13-7-5-12(6-8-13)9-14-16(20)19(18(23)24-14)15(11(3)4)17(21)22/h5-11,15H,1-4H3,(H,21,22)/b14-9-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=117.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.502 g/mol  logS: -6.4689  SlogP: 4.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527775  Sterimol/B1: 2.91392  Sterimol/B2: 4.83022  Sterimol/B3: 4.8646
  Sterimol/B4: 5.39887  Sterimol/L: 17.3197 
 
 Surface and Volume Properties
  Accessible surface: 596.841  Positive charged surface: 327.423  Negative charged surface: 269.418  Volume: 335.125
  Hydrophobic surface: 343.129  Hydrophilic surface: 253.712
 
 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


MMs02589161
OTAVA-ZINC05214134