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OTAVA-ZINC05374926

 MMsINC code: MMs02594931
Type: Ionized
Formula: C19H21N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(CC(=O)NC(CC(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-11(2)8-14(18(24)25)20-16(22)10-21-17(23)15(27-19(21)26)9-13-6-4-12(3)5-7-13/h4-7,9,11,14H,8,10H2,1-3H3,(H,20,22)(H,24,25)/p-1/b15-9+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -6.70015  SlogP: 1.47702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170208  Sterimol/B1: 3.00395  Sterimol/B2: 3.34885  Sterimol/B3: 5.2718
  Sterimol/B4: 9.95304  Sterimol/L: 14.7151 
 
 Surface and Volume Properties
  Accessible surface: 628.123  Positive charged surface: 332.78  Negative charged surface: 295.343  Volume: 372.125
  Hydrophobic surface: 358.275  Hydrophilic surface: 269.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02594930
OTAVA-ZINC05374926