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CHEMBRIDGE-ZINC04809885

 MMsINC code: MMs00788455
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(C(C)C=1NC(=O)c2c(N=1)cccc2)CC(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C21H23N3O2S/c1-4-15-9-7-8-13(2)19(15)23-18(25)12-27-14(3)20-22-17-11-6-5-10-16(17)21(26)24-20/h5-11,14H,4,12H2,1-3H3,(H,23,25)(H,22,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.34313  SlogP: 4.09119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696968  Sterimol/B1: 2.54818  Sterimol/B2: 3.64654  Sterimol/B3: 4.77527
  Sterimol/B4: 7.60654  Sterimol/L: 19.5414 
 
 Surface and Volume Properties
  Accessible surface: 661.46  Positive charged surface: 391.503  Negative charged surface: 269.957  Volume: 369.625
  Hydrophobic surface: 504.16  Hydrophilic surface: 157.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.