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ACROSORGANICS-ZINC00154492

 MMsINC code: MMs00004913
Type: Neutral
Formula: C11H15NS
SMILES:   S=C=NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2/t8-,9+,10-,11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.314 g/mol  logS: -3.57109  SlogP: 3.058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.540817  Sterimol/B1: 2.38205  Sterimol/B2: 3.57192  Sterimol/B3: 4.27421
  Sterimol/B4: 4.87575  Sterimol/L: 11.0415 
 
 Surface and Volume Properties
  Accessible surface: 369.295  Positive charged surface: 242.827  Negative charged surface: 126.468  Volume: 192.625
  Hydrophobic surface: 263.088  Hydrophilic surface: 106.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.