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PUBCHEM-ZINC04598376

 MMsINC code: MMs03139468
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-/m0/s1

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Potential Energy
Epot(MMFF94)=82.3318 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: 0.0509342  Sterimol/B1: 2.33906  Sterimol/B2: 3.12414  Sterimol/B3: 5.27477
  Sterimol/B4: 5.3081  Sterimol/L: 20.5061 
 
 Surface and Volume Properties
  Accessible surface: 639.703  Positive charged surface: 426.03  Negative charged surface: 213.673  Volume: 350.875
  Hydrophobic surface: 414.378  Hydrophilic surface: 225.325
 
 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:


MMs03139467
PUBCHEM-ZINC04598376