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OTAVA-ZINC05374929

 MMsINC code: MMs02594935
Type: Ionized
Formula: C19H21N2O4S2-
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CC(=O)NC(C(CC)C)C(=O)[O-])C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-4-12(3)16(18(24)25)20-15(22)10-21-17(23)14(27-19(21)26)9-13-7-5-11(2)6-8-13/h5-9,12,16H,4,10H2,1-3H3,(H,20,22)(H,24,25)/p-1/b14-9+/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -6.3867  SlogP: 1.47702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073462  Sterimol/B1: 2.13691  Sterimol/B2: 4.20362  Sterimol/B3: 6.89451
  Sterimol/B4: 7.60738  Sterimol/L: 17.4224 
 
 Surface and Volume Properties
  Accessible surface: 668.477  Positive charged surface: 344.065  Negative charged surface: 324.412  Volume: 373.625
  Hydrophobic surface: 394.689  Hydrophilic surface: 273.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02594934
OTAVA-ZINC05374929