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IFLAB-ZINC02722547

 MMsINC code: MMs02002173
Type: Neutral
Formula: C27H30N4OS
SMILES:   S=C(Nc1cc(cc(c1)C)C)N(Cc1cccnc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C27H30N4OS/c1-18-12-19(2)14-22(13-18)30-27(33)31(17-21-6-5-10-28-16-21)11-9-24-20(3)29-26-8-7-23(32-4)15-25(24)26/h5-8,10,12-16,29H,9,11,17H2,1-4H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.63 g/mol  logS: -6.71642  SlogP: 6.20483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903203  Sterimol/B1: 2.26035  Sterimol/B2: 4.3538  Sterimol/B3: 7.18389
  Sterimol/B4: 8.79748  Sterimol/L: 19.2486 
 
 Surface and Volume Properties
  Accessible surface: 770.44  Positive charged surface: 510.083  Negative charged surface: 256.332  Volume: 460.375
  Hydrophobic surface: 675.25  Hydrophilic surface: 95.19
 
 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.