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OTAVA-ZINC04425560

 MMsINC code: MMs02584040
Type: Neutral
Formula: C21H19NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C(C)C)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S
InChI:   InChI=1/C21H19NO3S2/c1-13(2)15-10-8-14(9-11-15)12-17-19(23)22(21(26)27-17)18(20(24)25)16-6-4-3-5-7-16/h3-13,18H,1-2H3,(H,24,25)/b17-12+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -7.50605  SlogP: 4.9326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164093  Sterimol/B1: 3.424  Sterimol/B2: 4.06056  Sterimol/B3: 5.90229
  Sterimol/B4: 7.34177  Sterimol/L: 14.7623 
 
 Surface and Volume Properties
  Accessible surface: 627.392  Positive charged surface: 314.416  Negative charged surface: 312.976  Volume: 364.625
  Hydrophobic surface: 391.982  Hydrophilic surface: 235.41
 
 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


MMs02584041
OTAVA-ZINC04425560