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NANOSIN-ZINC04747408

 MMsINC code: MMs02211236
Type: Neutral
Formula: C11H21NS
SMILES:   S=C(N)C1CCC(CC1)CCCC
InChI:   InChI=1/C11H21NS/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H2,12,13)/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.362 g/mol  logS: -4.83789  SlogP: 3.2691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166194  Sterimol/B1: 2.84216  Sterimol/B2: 3.77057  Sterimol/B3: 4.57598
  Sterimol/B4: 5.38812  Sterimol/L: 12.3939 
 
 Surface and Volume Properties
  Accessible surface: 428.281  Positive charged surface: 298.731  Negative charged surface: 129.55  Volume: 216.25
  Hydrophobic surface: 285.743  Hydrophilic surface: 142.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.