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ASINEX-ZINC04983906

 MMsINC code: MMs00422011
Type: Ionized
Formula: C11H17N4O2S+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCC(CC1)C(=O)N
InChI:   InChI=1/C11H16N4O2S/c12-10(17)8-1-4-15(5-2-8)7-9(16)14-11-13-3-6-18-11/h3,6,8H,1-2,4-5,7H2,(H2,12,17)(H,13,14,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.349 g/mol  logS: -1.51926  SlogP: -1.1382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058368  Sterimol/B1: 2.30205  Sterimol/B2: 2.66696  Sterimol/B3: 4.06573
  Sterimol/B4: 5.37234  Sterimol/L: 16.5207 
 
 Surface and Volume Properties
  Accessible surface: 490.901  Positive charged surface: 340.628  Negative charged surface: 150.272  Volume: 246.875
  Hydrophobic surface: 305.727  Hydrophilic surface: 185.174
 
 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:


MMs00422010
ASINEX-ZINC04983906