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NCID-ZINC01683545

 MMsINC code: MMs02317164
Type: Ionized
Formula: C15H21N4O2S2+
SMILES:   s1cc(nc1NS(=O)(=O)c1ccc(N)cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C15H20N4O2S2/c16-12-4-6-14(7-5-12)23(20,21)18-15-17-13(11-22-15)10-19-8-2-1-3-9-19/h4-7,11H,1-3,8-10,16H2,(H,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.85315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.491 g/mol  logS: -2.9931  SlogP: 1.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118388  Sterimol/B1: 2.41318  Sterimol/B2: 3.15732  Sterimol/B3: 6.04312
  Sterimol/B4: 6.50773  Sterimol/L: 16.1455 
 
 Surface and Volume Properties
  Accessible surface: 586.382  Positive charged surface: 390.055  Negative charged surface: 196.328  Volume: 319
  Hydrophobic surface: 412.511  Hydrophilic surface: 173.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02317163
NCID-ZINC01683545