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OTAVA-ZINC05374913

 MMsINC code: MMs02594915
Type: Ionized
Formula: C19H21N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(CC(=O)NCCCCCC(=O)[O-])C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-13-6-8-14(9-7-13)11-15-18(25)21(19(26)27-15)12-16(22)20-10-4-2-3-5-17(23)24/h6-9,11H,2-5,10,12H2,1H3,(H,20,22)(H,23,24)/p-1/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -5.62796  SlogP: 1.62272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470212  Sterimol/B1: 2.10676  Sterimol/B2: 3.26923  Sterimol/B3: 4.31482
  Sterimol/B4: 11.9217  Sterimol/L: 19.3158 
 
 Surface and Volume Properties
  Accessible surface: 708.263  Positive charged surface: 394.563  Negative charged surface: 313.699  Volume: 372.75
  Hydrophobic surface: 428.682  Hydrophilic surface: 279.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02594914
OTAVA-ZINC05374913