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COMGENEX-ZINC06832503

 MMsINC code: MMs01211813
Type: Neutral
Formula: C18H26N3O3S+
SMILES:   S1CC(=O)N(C(C(=O)N2CC[NH+](CC2)C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C18H25N3O3S/c1-13(17(23)20-10-8-19(2)9-11-20)21-16(22)12-25-18(21)14-4-6-15(24-3)7-5-14/h4-7,13,18H,8-12H2,1-3H3/p+1/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.49 g/mol  logS: -2.91298  SlogP: 0.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124899  Sterimol/B1: 2.13764  Sterimol/B2: 4.51134  Sterimol/B3: 6.47875
  Sterimol/B4: 6.86104  Sterimol/L: 16.1996 
 
 Surface and Volume Properties
  Accessible surface: 616.924  Positive charged surface: 460.545  Negative charged surface: 156.38  Volume: 357.125
  Hydrophobic surface: 456.113  Hydrophilic surface: 160.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01211814
COMGENEX-ZINC06832503