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PUBCHEM-ZINC05584532

 MMsINC code: MMs03314377
Type: Ionized
Formula: C14H23N4O2S+
SMILES:   S(CC[NH+]1CCCCC1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C14H22N4O2S/c1-2-20-13(19)11-10-16-14(17-12(11)15)21-9-8-18-6-4-3-5-7-18/h10H,2-9H2,1H3,(H2,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -3.27961  SlogP: 0.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271581  Sterimol/B1: 2.00694  Sterimol/B2: 2.95964  Sterimol/B3: 3.58541
  Sterimol/B4: 8.55602  Sterimol/L: 17.1888 
 
 Surface and Volume Properties
  Accessible surface: 590.992  Positive charged surface: 463.532  Negative charged surface: 127.46  Volume: 301
  Hydrophobic surface: 382.679  Hydrophilic surface: 208.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03314376
PUBCHEM-ZINC05584532