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COMGENEX-ZINC04763703

 MMsINC code: MMs01158871
Type: Neutral
Formula: C18H28N3O3S2+
SMILES:   S1CC([NH2+]C12CCN(S(=O)(=O)c1ccccc1)CC2)C(=O)NC(CC)C
InChI:   InChI=1/C18H27N3O3S2/c1-3-14(2)19-17(22)16-13-25-18(20-16)9-11-21(12-10-18)26(23,24)15-7-5-4-6-8-15/h4-8,14,16,20H,3,9-13H2,1-2H3,(H,19,22)/p+1/t14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.572 g/mol  logS: -3.81881  SlogP: 0.7609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103566  Sterimol/B1: 2.63991  Sterimol/B2: 5.2671  Sterimol/B3: 5.67363
  Sterimol/B4: 5.76977  Sterimol/L: 16.0994 
 
 Surface and Volume Properties
  Accessible surface: 643.534  Positive charged surface: 406.429  Negative charged surface: 237.105  Volume: 371.875
  Hydrophobic surface: 462.927  Hydrophilic surface: 180.607
 
 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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Ions/Tautomers related molecules


MMs01158872
COMGENEX-ZINC04763703