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PUBCHEM-ZINC02958851

 MMsINC code: MMs02967071
Type: Ionized
Formula: C17H23N4O3S2+
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)N1CC[NH+](CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C17H22N4O3S2/c1-20-6-8-21(9-7-20)16(22)12-2-4-13(5-3-12)18-17-19-14-10-26(23,24)11-15(14)25-17/h2-5,14-15H,6-11H2,1H3,(H,18,19)/p+1/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.528 g/mol  logS: -3.20091  SlogP: -0.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380757  Sterimol/B1: 2.45038  Sterimol/B2: 2.9395  Sterimol/B3: 5.00243
  Sterimol/B4: 5.00919  Sterimol/L: 20.7369 
 
 Surface and Volume Properties
  Accessible surface: 642.619  Positive charged surface: 429.849  Negative charged surface: 212.771  Volume: 351.25
  Hydrophobic surface: 413.812  Hydrophilic surface: 228.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02967070
PUBCHEM-ZINC02958851