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IBS-ZINC02397234

 MMsINC code: MMs01850647
Type: Neutral
Formula: C21H24N2OS2
SMILES:   s1c2CCCCc2c2c1N=C(SCc1cc(C)c(cc1)C)N(CC)C2=O
InChI:   InChI=1/C21H24N2OS2/c1-4-23-20(24)18-16-7-5-6-8-17(16)26-19(18)22-21(23)25-12-15-10-9-13(2)14(3)11-15/h9-11H,4-8,12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -7.23007  SlogP: 5.90668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509807  Sterimol/B1: 2.48271  Sterimol/B2: 3.4982  Sterimol/B3: 4.835
  Sterimol/B4: 8.40559  Sterimol/L: 19.1216 
 
 Surface and Volume Properties
  Accessible surface: 660.607  Positive charged surface: 429.491  Negative charged surface: 231.116  Volume: 368.375
  Hydrophobic surface: 586.165  Hydrophilic surface: 74.442
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.