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ENAMINE-ZINC03418194

 MMsINC code: MMs01430268
Type: Neutral
Formula: C21H24N4O3S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSCC(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C21H24N4O3S2/c1-13-14(2)30-21-19(13)20(27)23-17(24-21)11-29-12-18(26)22-15-3-5-16(6-4-15)25-7-9-28-10-8-25/h3-6H,7-12H2,1-2H3,(H,22,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=172.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.58 g/mol  logS: -5.83752  SlogP: 3.34684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153719  Sterimol/B1: 3.28024  Sterimol/B2: 3.41206  Sterimol/B3: 4.98685
  Sterimol/B4: 5.11034  Sterimol/L: 22.7627 
 
 Surface and Volume Properties
  Accessible surface: 731.014  Positive charged surface: 484.297  Negative charged surface: 246.717  Volume: 400.375
  Hydrophobic surface: 558.993  Hydrophilic surface: 172.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.