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ENAMINE-ZINC06541614

 MMsINC code: MMs01669353
Type: Neutral
Formula: C21H20N4O2S
SMILES:   s1c2CCCc2c2c1ncnc2NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C21H20N4O2S/c1-27-21(26)16(9-12-10-22-15-7-3-2-5-13(12)15)25-19-18-14-6-4-8-17(14)28-20(18)24-11-23-19/h2-3,5,7,10-11,16,22H,4,6,8-9H2,1H3,(H,23,24,25)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.483 g/mol  logS: -5.76142  SlogP: 3.85741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309149  Sterimol/B1: 2.2173  Sterimol/B2: 3.00673  Sterimol/B3: 6.63336
  Sterimol/B4: 9.67974  Sterimol/L: 14.2238 
 
 Surface and Volume Properties
  Accessible surface: 607.883  Positive charged surface: 407.67  Negative charged surface: 194.95  Volume: 364
  Hydrophobic surface: 471.348  Hydrophilic surface: 136.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.