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CHEMDIV-ZINC02911399

 MMsINC code: MMs00889509
Type: Neutral
Formula: C26H25N5O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1Cc1ccccc1)-c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C26H25N5O2S/c1-17-18(2)28-23-11-10-20(13-22(17)23)25-29-30-26(31(25)15-19-7-4-3-5-8-19)34-16-24(32)27-14-21-9-6-12-33-21/h3-13,28H,14-16H2,1-2H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.585 g/mol  logS: -8.40989  SlogP: 5.62584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562947  Sterimol/B1: 1.969  Sterimol/B2: 3.27123  Sterimol/B3: 7.16753
  Sterimol/B4: 7.58445  Sterimol/L: 22.9513 
 
 Surface and Volume Properties
  Accessible surface: 784.4  Positive charged surface: 435.947  Negative charged surface: 345.019  Volume: 451.25
  Hydrophobic surface: 614.315  Hydrophilic surface: 170.085
 
 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.