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ENAMINE-ZINC04562859

 MMsINC code: MMs01547376
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(C(C(=O)NC(CCc1ccccc1)C)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C22H25N3OS/c1-15(13-14-18-9-5-4-6-10-18)23-21(26)16(2)27-22-19-11-7-8-12-20(19)24-17(3)25-22/h4-12,15-16H,13-14H2,1-3H3,(H,23,26)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=70.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -6.3175  SlogP: 4.55629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114066  Sterimol/B1: 2.16432  Sterimol/B2: 2.76291  Sterimol/B3: 7.36806
  Sterimol/B4: 7.72198  Sterimol/L: 19.1481 
 
 Surface and Volume Properties
  Accessible surface: 689.475  Positive charged surface: 402.753  Negative charged surface: 281.411  Volume: 381.75
  Hydrophobic surface: 567.69  Hydrophilic surface: 121.785
 
 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.