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OTAVA-ZINC05373509

 MMsINC code: MMs02593857
Type: Neutral
Formula: C17H19NO3S2
SMILES:   S1\C(=C/c2ccc(cc2)CC)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C17H19NO3S2/c1-4-11-5-7-12(8-6-11)9-13-15(19)18(17(22)23-13)14(10(2)3)16(20)21/h5-10,14H,4H2,1-3H3,(H,20,21)/b13-9-/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=133.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.95368  SlogP: 3.55937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376714  Sterimol/B1: 2.69147  Sterimol/B2: 4.03804  Sterimol/B3: 4.1148
  Sterimol/B4: 5.75264  Sterimol/L: 17.435 
 
 Surface and Volume Properties
  Accessible surface: 572.783  Positive charged surface: 318.62  Negative charged surface: 254.164  Volume: 316.375
  Hydrophobic surface: 347.711  Hydrophilic surface: 225.072
 
 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


MMs02593858
OTAVA-ZINC05373509