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NCID-ZINC05579230

 MMsINC code: MMs02477504
Type: Neutral
Formula: C21H24N4O3S
SMILES:   SCC(Nc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCCN(C)C)C(O)=O
InChI:   InChI=1/C21H24N4O3S/c1-25(2)11-10-22-20(26)15-8-5-7-14-18(24-17(12-29)21(27)28)13-6-3-4-9-16(13)23-19(14)15/h3-9,17,29H,10-12H2,1-2H3,(H,22,26)(H,23,24)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.64488  SlogP: 2.4743  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341549  Sterimol/B1: 2.6664  Sterimol/B2: 4.18133  Sterimol/B3: 4.70506
  Sterimol/B4: 7.08013  Sterimol/L: 19.959 
 
 Surface and Volume Properties
  Accessible surface: 664.842  Positive charged surface: 460.193  Negative charged surface: 200.232  Volume: 383.25
  Hydrophobic surface: 487.449  Hydrophilic surface: 177.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.