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CHEMSTAR-ZINC04545644

 MMsINC code: MMs01117054
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccccc2OCC)c1\N=C/c1n(ccc1)C
InChI:   InChI=1/C22H23N3O2S/c1-3-27-18-11-5-4-10-17(18)24-21(26)20-16-9-6-12-19(16)28-22(20)23-14-15-8-7-13-25(15)2/h4-5,7-8,10-11,13-14H,3,6,9,12H2,1-2H3,(H,24,26)/b23-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -4.68595  SlogP: 5.33604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39002  Sterimol/B1: 2.18907  Sterimol/B2: 5.94789  Sterimol/B3: 7.16063
  Sterimol/B4: 8.86236  Sterimol/L: 13.7574 
 
 Surface and Volume Properties
  Accessible surface: 661.425  Positive charged surface: 450.753  Negative charged surface: 210.673  Volume: 378.125
  Hydrophobic surface: 562.627  Hydrophilic surface: 98.798
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.