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PUBCHEM-ZINC05382780

 MMsINC code: MMs03253217
Type: Neutral
Formula: C10H16N4S
SMILES:   S=C(NCCCn1ccnc1)NCC=C
InChI:   InChI=1/C10H16N4S/c1-2-4-12-10(15)13-5-3-7-14-8-6-11-9-14/h2,6,8-9H,1,3-5,7H2,(H2,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.02029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.332 g/mol  logS: -1.81154  SlogP: 1.1897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0446139  Sterimol/B1: 2.52017  Sterimol/B2: 3.17643  Sterimol/B3: 4.00306
  Sterimol/B4: 5.26072  Sterimol/L: 16.772 
 
 Surface and Volume Properties
  Accessible surface: 486.486  Positive charged surface: 337.96  Negative charged surface: 148.526  Volume: 227.5
  Hydrophobic surface: 293.888  Hydrophilic surface: 192.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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: no related molecules available.