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ENAMINE-ZINC03329935

 MMsINC code: MMs01376003
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CC(OC(C1)C)C)-c1cccnc1
InChI:   InChI=1/C21H24N4OS/c1-13-11-25(12-14(2)26-13)20-18-16-7-3-4-8-17(16)27-21(18)24-19(23-20)15-6-5-9-22-10-15/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.25357  SlogP: 4.24564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120293  Sterimol/B1: 2.36863  Sterimol/B2: 3.97371  Sterimol/B3: 6.087
  Sterimol/B4: 8.60886  Sterimol/L: 15.7222 
 
 Surface and Volume Properties
  Accessible surface: 623.385  Positive charged surface: 434.841  Negative charged surface: 177.449  Volume: 364
  Hydrophobic surface: 521.809  Hydrophilic surface: 101.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.