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ASINEX-ZINC00079774

 MMsINC code: MMs00070908
Type: Ionized
Formula: C17H29N2O2S+
SMILES:   S(=O)(=O)(NC1CC([NH2+]C(C1)(C)C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H28N2O2S/c1-6-13-7-9-15(10-8-13)22(20,21)18-14-11-16(2,3)19-17(4,5)12-14/h7-10,14,18-19H,6,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.497 g/mol  logS: -3.81577  SlogP: 1.81027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140257  Sterimol/B1: 3.41007  Sterimol/B2: 4.43992  Sterimol/B3: 4.57992
  Sterimol/B4: 5.88145  Sterimol/L: 16.021 
 
 Surface and Volume Properties
  Accessible surface: 572.199  Positive charged surface: 381.212  Negative charged surface: 190.987  Volume: 332.375
  Hydrophobic surface: 403.318  Hydrophilic surface: 168.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00070907
ASINEX-ZINC00079774