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CHEMDIV-ZINC06752213

 MMsINC code: MMs01015376
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)NCC1OCCC1)cncc2
InChI:   InChI=1/C21H24N4O2S/c1-15-4-2-5-16(10-15)14-28-21-24-18-7-8-22-12-19(18)25(21)13-20(26)23-11-17-6-3-9-27-17/h2,4-5,7-8,10,12,17H,3,6,9,11,13-14H2,1H3,(H,23,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.173  SlogP: 3.86002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700015  Sterimol/B1: 2.17649  Sterimol/B2: 2.44797  Sterimol/B3: 5.58323
  Sterimol/B4: 12.256  Sterimol/L: 17.2238 
 
 Surface and Volume Properties
  Accessible surface: 713.121  Positive charged surface: 503.86  Negative charged surface: 209.261  Volume: 380.625
  Hydrophobic surface: 601.604  Hydrophilic surface: 111.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.