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PUBCHEM-ZINC02722568

 MMsINC code: MMs02912266
Type: Neutral
Formula: C27H30N4OS
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C)NCCc1ccccc1
InChI:   InChI=1/C27H30N4OS/c1-20-24(25-18-23(32-2)8-9-26(25)30-20)13-17-31(19-22-10-14-28-15-11-22)27(33)29-16-12-21-6-4-3-5-7-21/h3-11,14-15,18,30H,12-13,16-17,19H2,1-2H3,(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.63 g/mol  logS: -5.77409  SlogP: 5.30816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757553  Sterimol/B1: 2.56696  Sterimol/B2: 4.54808  Sterimol/B3: 5.79594
  Sterimol/B4: 10.3469  Sterimol/L: 18.4546 
 
 Surface and Volume Properties
  Accessible surface: 779.049  Positive charged surface: 511.602  Negative charged surface: 262.453  Volume: 460.375
  Hydrophobic surface: 673.724  Hydrophilic surface: 105.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.