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PUBCHEM-ZINC06429594

 MMsINC code: MMs03726844
Type: Neutral
Formula: C29H30N4O2S
SMILES:   s1c(C)c(C)c(C(=O)NC2CCCC2)c1NC(=O)c1cc(nc2c1cc(cc2C)C)-c1ccn
cc1
InChI:   InChI=1/C29H30N4O2S/c1-16-13-17(2)26-22(14-16)23(15-24(32-26)20-9-11-30-12-10-20)27(34)33-29-25(18(3)19(4)36-29)28(35)31-21-7-5-6-8-21/h9-15,21H,5-8H2,1-4H3,(H,31,35)(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.651 g/mol  logS: -7.25576  SlogP: 6.51668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053763  Sterimol/B1: 3.40412  Sterimol/B2: 3.58042  Sterimol/B3: 4.58631
  Sterimol/B4: 11.7625  Sterimol/L: 17.6754 
 
 Surface and Volume Properties
  Accessible surface: 806.55  Positive charged surface: 498.213  Negative charged surface: 297.434  Volume: 483.25
  Hydrophobic surface: 717.758  Hydrophilic surface: 88.792
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.