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PUBCHEM-ZINC04490996

 MMsINC code: MMs03126035
Type: Neutral
Formula: C8H13N3OS
SMILES:   s1ccnc1NC(=O)CNCCC
InChI:   InChI=1/C8H13N3OS/c1-2-3-9-6-7(12)11-8-10-4-5-13-8/h4-5,9H,2-3,6H2,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.278 g/mol  logS: -1.35426  SlogP: 1.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179329  Sterimol/B1: 2.41486  Sterimol/B2: 2.44134  Sterimol/B3: 3.30224
  Sterimol/B4: 3.44329  Sterimol/L: 15.4955 
 
 Surface and Volume Properties
  Accessible surface: 419.528  Positive charged surface: 293.699  Negative charged surface: 125.829  Volume: 190.5
  Hydrophobic surface: 302.18  Hydrophilic surface: 117.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.