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CHEMBRIDGE-ZINC04291915

 MMsINC code: MMs00767603
Type: Neutral
Formula: C10H15N4S+
SMILES:   S=C(Nc1[nH+]c(N)ccc1)NCC(C)=C
InChI:   InChI=1/C10H14N4S/c1-7(2)6-12-10(15)14-9-5-3-4-8(11)13-9/h3-5H,1,6H2,2H3,(H4,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.77758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -2.21888  SlogP: 0.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454224  Sterimol/B1: 2.23354  Sterimol/B2: 3.79579  Sterimol/B3: 4.85943
  Sterimol/B4: 4.95609  Sterimol/L: 14.4939 
 
 Surface and Volume Properties
  Accessible surface: 466.127  Positive charged surface: 288.026  Negative charged surface: 178.101  Volume: 221.5
  Hydrophobic surface: 250.606  Hydrophilic surface: 215.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs00767604
CHEMBRIDGE-ZINC04291915