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IFLAB-ZINC04061788

 MMsINC code: MMs02010958
Type: Ionized
Formula: C19H28N3O3S2+
SMILES:   s1cccc1C([NH+]1CCN(CC1)c1ccc(OC)cc1)C(NS(=O)(=O)C)C
InChI:   InChI=1/C19H27N3O3S2/c1-15(20-27(3,23)24)19(18-5-4-14-26-18)22-12-10-21(11-13-22)16-6-8-17(25-2)9-7-16/h4-9,14-15,19-20H,10-13H2,1-3H3/p+1/t15-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.583 g/mol  logS: -3.09525  SlogP: 1.2361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921299  Sterimol/B1: 2.87637  Sterimol/B2: 3.17298  Sterimol/B3: 4.78792
  Sterimol/B4: 7.85225  Sterimol/L: 19.4054 
 
 Surface and Volume Properties
  Accessible surface: 662.248  Positive charged surface: 431.809  Negative charged surface: 230.44  Volume: 390
  Hydrophobic surface: 544.443  Hydrophilic surface: 117.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs02010957
IFLAB-ZINC04061788