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ENAMINE-ZINC04485925

 MMsINC code: MMs01542200
Type: Neutral
Formula: C21H25N3OS
SMILES:   S(C(C(=O)NC(CCc1ccccc1)C)C)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H25N3OS/c1-14-9-12-18-19(13-14)24-21(23-18)26-16(3)20(25)22-15(2)10-11-17-7-5-4-6-8-17/h4-9,12-13,15-16H,10-11H2,1-3H3,(H,22,25)(H,23,24)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -6.75977  SlogP: 4.48939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563727  Sterimol/B1: 2.59395  Sterimol/B2: 3.15315  Sterimol/B3: 5.03527
  Sterimol/B4: 7.91362  Sterimol/L: 19.4106 
 
 Surface and Volume Properties
  Accessible surface: 687.747  Positive charged surface: 409.224  Negative charged surface: 278.523  Volume: 370.5
  Hydrophobic surface: 543.799  Hydrophilic surface: 143.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.