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OTAVA-ZINC05552899

 MMsINC code: MMs02601177
Type: Ionized
Formula: C20H23N2O4S2-
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(CCC(=O)NC(CC(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C20H24N2O4S2/c1-12(2)10-15(19(25)26)21-17(23)8-9-22-18(24)16(28-20(22)27)11-14-6-4-13(3)5-7-14/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,23)(H,25,26)/p-1/b16-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.546 g/mol  logS: -6.58207  SlogP: 1.86712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571524  Sterimol/B1: 3.15971  Sterimol/B2: 3.40564  Sterimol/B3: 4.7909
  Sterimol/B4: 8.88466  Sterimol/L: 19.3775 
 
 Surface and Volume Properties
  Accessible surface: 712.031  Positive charged surface: 383.167  Negative charged surface: 328.864  Volume: 389.25
  Hydrophobic surface: 429.524  Hydrophilic surface: 282.507
 
 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:


MMs02601176
OTAVA-ZINC05552899