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COMGENEX-ZINC06774406

 MMsINC code: MMs01206436
Type: Neutral
Formula: C20H28N3O3S+
SMILES:   S1CC(=O)N(CC[NH+]2CCN(CC2)C(=O)C2CC2)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H27N3O3S/c1-26-17-6-4-16(5-7-17)20-23(18(24)14-27-20)13-10-21-8-11-22(12-9-21)19(25)15-2-3-15/h4-7,15,20H,2-3,8-14H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -2.89463  SlogP: 0.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891945  Sterimol/B1: 2.27925  Sterimol/B2: 3.74657  Sterimol/B3: 4.57159
  Sterimol/B4: 10.6698  Sterimol/L: 17.8182 
 
 Surface and Volume Properties
  Accessible surface: 678.372  Positive charged surface: 485.966  Negative charged surface: 192.407  Volume: 382.625
  Hydrophobic surface: 501.409  Hydrophilic surface: 176.963
 
 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


MMs01206437
COMGENEX-ZINC06774406