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PUBCHEM-ZINC06382088

 MMsINC code: MMs03696708
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CCC(NC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C20H24N4O2S/c1-11-17(13(3)25)12(2)21-18(11)20(26)24-16(9-10-27-4)19-22-14-7-5-6-8-15(14)23-19/h5-8,16,21H,9-10H2,1-4H3,(H,22,23)(H,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.12635  SlogP: 4.03014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08989  Sterimol/B1: 2.53103  Sterimol/B2: 5.67844  Sterimol/B3: 6.31999
  Sterimol/B4: 6.89647  Sterimol/L: 18.0085 
 
 Surface and Volume Properties
  Accessible surface: 688.293  Positive charged surface: 403.805  Negative charged surface: 284.488  Volume: 371.375
  Hydrophobic surface: 522.778  Hydrophilic surface: 165.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.