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CHEMBRIDGE-ZINC02995303

MMsINC code: MMs00748230

Type: Neutral
Formula: C13H23N4S+
SMILES:   S=C(NC1CCCCC1)NCCCn1cc[nH+]c1
InChI:   InChI=1/C13H22N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h8,10-12H,1-7,9H2,(H2,15,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.549307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.421 g/mol  logS: -2.76206  SlogP: 1.7555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502276  Sterimol/B1: 2.28883  Sterimol/B2: 3.50025  Sterimol/B3: 4.38649
  Sterimol/B4: 5.76875  Sterimol/L: 17.815 
 
 Surface and Volume Properties
  Accessible surface: 550.82  Positive charged surface: 457.796  Negative charged surface: 93.0239  Volume: 280.5
  Hydrophobic surface: 355.402  Hydrophilic surface: 195.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00748231
CHEMBRIDGE-ZINC02995303