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COMGENEX-ZINC06773536

 MMsINC code: MMs01205459
Type: Neutral
Formula: C19H28N3O3S+
SMILES:   s1cccc1C(=O)N1C(COC12CCCCC2)C(=O)N1CC[NH+](CC1)C
InChI:   InChI=1/C19H27N3O3S/c1-20-9-11-21(12-10-20)17(23)15-14-25-19(7-3-2-4-8-19)22(15)18(24)16-6-5-13-26-16/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -3.13919  SlogP: 0.6064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12339  Sterimol/B1: 3.57744  Sterimol/B2: 4.21151  Sterimol/B3: 4.51317
  Sterimol/B4: 5.0808  Sterimol/L: 15.7012 
 
 Surface and Volume Properties
  Accessible surface: 572.394  Positive charged surface: 443.183  Negative charged surface: 129.211  Volume: 364.375
  Hydrophobic surface: 492.032  Hydrophilic surface: 80.362
 
 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


MMs01205460
COMGENEX-ZINC06773536