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CHEMDIV-ZINC06810115

 MMsINC code: MMs01037790
Type: Ionized
Formula: C17H26N3O4S+
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI:   InChI=1/C17H25N3O4S/c1-13-11-20(12-14(2)24-13)25(22,23)16-5-3-15(4-6-16)17(21)19-9-7-18-8-10-19/h3-6,13-14,18H,7-12H2,1-2H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.478 g/mol  logS: -2.17587  SlogP: -0.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203732  Sterimol/B1: 2.38098  Sterimol/B2: 2.58717  Sterimol/B3: 6.69335
  Sterimol/B4: 7.21095  Sterimol/L: 14.1944 
 
 Surface and Volume Properties
  Accessible surface: 589.392  Positive charged surface: 418.343  Negative charged surface: 171.049  Volume: 344.625
  Hydrophobic surface: 392.033  Hydrophilic surface: 197.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01037789
CHEMDIV-ZINC06810115