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CHEMSTAR-ZINC02316363

 MMsINC code: MMs01081014
Type: Neutral
Formula: C25H24N4O3S
SMILES:   S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)c1cc(OCCCC)ccc1
InChI:   InChI=1/C25H24N4O3S/c1-3-4-14-31-18-9-5-8-17(15-18)23(30)29-25(33)27-20-11-6-10-19(16(20)2)24-28-22-21(32-24)12-7-13-26-22/h5-13,15H,3-4,14H2,1-2H3,(H2,27,29,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.558 g/mol  logS: -9.84056  SlogP: 5.50392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190927  Sterimol/B1: 2.85875  Sterimol/B2: 4.42967  Sterimol/B3: 4.76126
  Sterimol/B4: 5.45843  Sterimol/L: 26.6614 
 
 Surface and Volume Properties
  Accessible surface: 788.172  Positive charged surface: 485.407  Negative charged surface: 302.766  Volume: 429.625
  Hydrophobic surface: 607.847  Hydrophilic surface: 180.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.