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PUBCHEM-ZINC05551355

 MMsINC code: MMs03304783
Type: Neutral
Formula: C21H24N6S
SMILES:   S\C(=N/NC(C)c1ncc2c(c1)cccc2)\N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H24N6S/c1-16(19-14-17-6-2-3-7-18(17)15-23-19)24-25-21(28)27-12-10-26(11-13-27)20-8-4-5-9-22-20/h2-9,14-16,24H,10-13H2,1H3,(H,25,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.531 g/mol  logS: -4.28508  SlogP: 3.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482827  Sterimol/B1: 2.37094  Sterimol/B2: 2.5638  Sterimol/B3: 5.88088
  Sterimol/B4: 6.61685  Sterimol/L: 21.7627 
 
 Surface and Volume Properties
  Accessible surface: 694.24  Positive charged surface: 466.037  Negative charged surface: 217.238  Volume: 382.25
  Hydrophobic surface: 572.137  Hydrophilic surface: 122.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.