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COMGENEX-ZINC06833396

 MMsINC code: MMs01212711
Type: Neutral
Formula: C17H24N3O3S+
SMILES:   S1CC(=O)N(CC(=O)N2CC[NH+](CC2)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C17H23N3O3S/c1-18-7-9-19(10-8-18)15(21)11-20-16(22)12-24-17(20)13-3-5-14(23-2)6-4-13/h3-6,17H,7-12H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -2.58577  SlogP: -0.2784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117188  Sterimol/B1: 2.91641  Sterimol/B2: 4.68051  Sterimol/B3: 4.7127
  Sterimol/B4: 7.99014  Sterimol/L: 15.7324 
 
 Surface and Volume Properties
  Accessible surface: 608.479  Positive charged surface: 462.178  Negative charged surface: 146.301  Volume: 338.125
  Hydrophobic surface: 446.584  Hydrophilic surface: 161.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01212712
COMGENEX-ZINC06833396