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PUBCHEM-ZINC03711651

 MMsINC code: MMs03054348
Type: Ionized
Formula: C21H32N2O2S+2
SMILES:   s1cc(cc1C([NH+]1CCC[NH2+]CC1)c1cc(OCC)c(OCC)cc1)C
InChI:   InChI=1/C21H30N2O2S/c1-4-24-18-8-7-17(14-19(18)25-5-2)21(20-13-16(3)15-26-20)23-11-6-9-22-10-12-23/h7-8,13-15,21-22H,4-6,9-12H2,1-3H3/p+2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.565 g/mol  logS: -3.81532  SlogP: 1.89082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248463  Sterimol/B1: 2.46827  Sterimol/B2: 4.00416  Sterimol/B3: 7.71116
  Sterimol/B4: 9.04236  Sterimol/L: 15.1635 
 
 Surface and Volume Properties
  Accessible surface: 694.193  Positive charged surface: 536.718  Negative charged surface: 157.475  Volume: 393.75
  Hydrophobic surface: 580.955  Hydrophilic surface: 113.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03054347
PUBCHEM-ZINC03711651