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PUBCHEM-ZINC00746216

 MMsINC code: MMs02736532
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCCc1ncccc1
InChI:   InChI=1/C20H23N3O2S/c1-2-18-23(20(25)15-8-4-3-5-9-15)17(14-26-18)19(24)22-13-11-16-10-6-7-12-21-16/h3-10,12,17-18H,2,11,13-14H2,1H3,(H,22,24)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.87217  SlogP: 2.73417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027583  Sterimol/B1: 2.85587  Sterimol/B2: 3.41568  Sterimol/B3: 3.95861
  Sterimol/B4: 8.10336  Sterimol/L: 17.699 
 
 Surface and Volume Properties
  Accessible surface: 628.508  Positive charged surface: 397.357  Negative charged surface: 231.151  Volume: 353.75
  Hydrophobic surface: 516.046  Hydrophilic surface: 112.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.