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NANOSIN-ZINC00244176

 MMsINC code: MMs02191300
Type: Neutral
Formula: C10H17NS
SMILES:   SC12CC3(N)CC(C1)CC(C3)C2
InChI:   InChI=1/C10H17NS/c11-9-2-7-1-8(3-9)5-10(12,4-7)6-9/h7-8,12H,1-6,11H2/t7-,8+,9+,10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.319 g/mol  logS: -2.39361  SlogP: 1.9663  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.557971  Sterimol/B1: 2.25238  Sterimol/B2: 3.54809  Sterimol/B3: 4.03959
  Sterimol/B4: 6.25551  Sterimol/L: 9.54575 
 
 Surface and Volume Properties
  Accessible surface: 352.353  Positive charged surface: 255.213  Negative charged surface: 97.1399  Volume: 183
  Hydrophobic surface: 252.832  Hydrophilic surface: 99.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02191301
NANOSIN-ZINC00244176