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CHEMBRIDGE-ZINC04846002

 MMsINC code: MMs00802509
Type: Ionized
Formula: C15H20N5O2S+
SMILES:   S(c1cc(N2CC[NH+](CC2)C)ccc1[N+](=O)[O-])c1nccn1C
InChI:   InChI=1/C15H19N5O2S/c1-17-7-9-19(10-8-17)12-3-4-13(20(21)22)14(11-12)23-15-16-5-6-18(15)2/h3-6,11H,7-10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.424 g/mol  logS: -4.07009  SlogP: 1.1734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105118  Sterimol/B1: 2.61844  Sterimol/B2: 2.77158  Sterimol/B3: 5.49398
  Sterimol/B4: 6.91509  Sterimol/L: 15.6017 
 
 Surface and Volume Properties
  Accessible surface: 573.708  Positive charged surface: 418.588  Negative charged surface: 155.121  Volume: 311.375
  Hydrophobic surface: 414.118  Hydrophilic surface: 159.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00802508
CHEMBRIDGE-ZINC04846002