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CHEMBLOCK-ZINC01443321

 MMsINC code: MMs00527456
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S=C1N(C(=O)C(N1CCc1ccncc1)CC(=O)NCC)c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O2S/c1-3-23-19(26)14-18-20(27)25(17-6-4-15(2)5-7-17)21(28)24(18)13-10-16-8-11-22-12-9-16/h4-9,11-12,18H,3,10,13-14H2,1-2H3,(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -4.65111  SlogP: 2.46099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667055  Sterimol/B1: 2.52719  Sterimol/B2: 2.68832  Sterimol/B3: 4.52627
  Sterimol/B4: 13.0455  Sterimol/L: 17.6595 
 
 Surface and Volume Properties
  Accessible surface: 685.251  Positive charged surface: 450.7  Negative charged surface: 234.551  Volume: 383.125
  Hydrophobic surface: 532.392  Hydrophilic surface: 152.859
 
 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.