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CHEMBLOCK-ZINC03089724

 MMsINC code: MMs00536078
Type: Neutral
Formula: C15H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CCCCC
InChI:   InChI=1/C15H22N2O2S/c1-2-3-4-9-12(18)17-15-13(14(16)19)10-7-5-6-8-11(10)20-15/h2-9H2,1H3,(H2,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.419 g/mol  logS: -4.6477  SlogP: 3.24454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251177  Sterimol/B1: 2.95248  Sterimol/B2: 3.20812  Sterimol/B3: 4.14691
  Sterimol/B4: 5.79581  Sterimol/L: 18.1082 
 
 Surface and Volume Properties
  Accessible surface: 556.647  Positive charged surface: 404.602  Negative charged surface: 152.045  Volume: 288.125
  Hydrophobic surface: 405.579  Hydrophilic surface: 151.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.