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ENAMINE-ZINC03548376

 MMsINC code: MMs01502051
Type: Neutral
Formula: C26H23N5O3S
SMILES:   S(CC(=O)Nc1c(n(nc1C)-c1ccccc1)C)C1=Nc2c(cccc2)C(=O)N1Cc1occc
1
InChI:   InChI=1/C26H23N5O3S/c1-17-24(18(2)31(29-17)19-9-4-3-5-10-19)28-23(32)16-35-26-27-22-13-7-6-12-21(22)25(33)30(26)15-20-11-8-14-34-20/h3-14H,15-16H2,1-2H3,(H,28,32)

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Potential Energy
Epot(MMFF94)=106.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.568 g/mol  logS: -7.42989  SlogP: 5.36394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357069  Sterimol/B1: 2.30107  Sterimol/B2: 3.9286  Sterimol/B3: 5.66077
  Sterimol/B4: 9.03296  Sterimol/L: 20.8312 
 
 Surface and Volume Properties
  Accessible surface: 788.059  Positive charged surface: 441.884  Negative charged surface: 346.175  Volume: 451.375
  Hydrophobic surface: 671.113  Hydrophilic surface: 116.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.