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PUBCHEM-ZINC06529552

MMsINC code: MMs03785121

Type: Neutral
Formula: C14H20N2OS
SMILES:   S=C(NC1CCCCC1O)NCc1ccccc1
InChI:   InChI=1/C14H20N2OS/c17-13-9-5-4-8-12(13)16-14(18)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10H2,(H2,15,16,18)/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=36.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.393 g/mol  logS: -3.34225  SlogP: 2.2206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055046  Sterimol/B1: 2.42487  Sterimol/B2: 4.19501  Sterimol/B3: 4.23796
  Sterimol/B4: 5.15034  Sterimol/L: 16.3005 
 
 Surface and Volume Properties
  Accessible surface: 517.736  Positive charged surface: 334.359  Negative charged surface: 183.377  Volume: 263.875
  Hydrophobic surface: 386.62  Hydrophilic surface: 131.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.