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PUBCHEM-ZINC06548907

 MMsINC code: MMs03791933
Type: Neutral
Formula: C21H20N4OS
SMILES:   S=C(Oc1cc2NC3=C4C(=NC3=Nc2cc1)C=CC=C4)N1CCCCCC1
InChI:   InChI=1/C21H20N4OS/c27-21(25-11-5-1-2-6-12-25)26-14-9-10-17-18(13-14)22-19-15-7-3-4-8-16(15)23-20(19)24-17/h3-4,7-10,13,22H,1-2,5-6,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -6.66739  SlogP: 4.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349568  Sterimol/B1: 2.50159  Sterimol/B2: 3.88314  Sterimol/B3: 3.9761
  Sterimol/B4: 6.37808  Sterimol/L: 19.5088 
 
 Surface and Volume Properties
  Accessible surface: 621.93  Positive charged surface: 399.79  Negative charged surface: 222.14  Volume: 351.875
  Hydrophobic surface: 502.186  Hydrophilic surface: 119.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.