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CHEMDIV-ZINC00428227

 MMsINC code: MMs00852616
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(=O)NC1CCCCC1)c1oc(nn1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C18H23N3O2S/c1-12-8-9-14(10-13(12)2)17-20-21-18(23-17)24-11-16(22)19-15-6-4-3-5-7-15/h8-10,15H,3-7,11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -7.5666  SlogP: 3.89444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156412  Sterimol/B1: 3.16016  Sterimol/B2: 3.38158  Sterimol/B3: 3.41722
  Sterimol/B4: 4.7725  Sterimol/L: 21.6433 
 
 Surface and Volume Properties
  Accessible surface: 639.234  Positive charged surface: 399.804  Negative charged surface: 239.429  Volume: 332.625
  Hydrophobic surface: 489.433  Hydrophilic surface: 149.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.