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PUBCHEM-ZINC01530737

 MMsINC code: MMs02813380
Type: Ionized
Formula: C12H22N5O2S2+
SMILES:   s1cc(nc1C[NH+](C)C)CSCCN\C(\NC)=C\[N+](=O)[O-]
InChI:   InChI=1/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+1/b11-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.473 g/mol  logS: -1.74042  SlogP: 0.4382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0337763  Sterimol/B1: 3.16256  Sterimol/B2: 3.38138  Sterimol/B3: 5.24191
  Sterimol/B4: 5.31415  Sterimol/L: 18.1197 
 
 Surface and Volume Properties
  Accessible surface: 615.822  Positive charged surface: 451.704  Negative charged surface: 164.117  Volume: 313
  Hydrophobic surface: 413.885  Hydrophilic surface: 201.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02813379
PUBCHEM-ZINC01530737