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IFLAB-ZINC00702491

 MMsINC code: MMs01979937
Type: Neutral
Formula: C25H27N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C25H27N3O3S/c1-16(2)31-19-11-9-18(10-12-19)23(29)28-25-22(20-7-3-4-8-21(20)32-25)24(30)27-15-17-6-5-13-26-14-17/h5-6,9-14,16H,3-4,7-8,15H2,1-2H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -5.76938  SlogP: 5.25774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433704  Sterimol/B1: 3.57557  Sterimol/B2: 4.21762  Sterimol/B3: 5.00462
  Sterimol/B4: 9.44339  Sterimol/L: 19.169 
 
 Surface and Volume Properties
  Accessible surface: 760.06  Positive charged surface: 504.099  Negative charged surface: 255.961  Volume: 429
  Hydrophobic surface: 626.144  Hydrophilic surface: 133.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.