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PUBCHEM-ZINC06601080

 MMsINC code: MMs03816153
Type: Neutral
Formula: C29H31FN6O3S
SMILES:   s1cccc1C(N(C(=O)Cn1nc(nn1)-c1ccccc1F)c1ccc(OCC)cc1)C(=O)NC1C
CCCC1
InChI:   InChI=1/C29H31FN6O3S/c1-2-39-22-16-14-21(15-17-22)36(26(37)19-35-33-28(32-34-35)23-11-6-7-12-24(23)30)27(25-13-8-18-40-25)29(38)31-20-9-4-3-5-10-20/h6-8,11-18,20,27H,2-5,9-10,19H2,1H3,(H,31,38)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=175.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.67 g/mol  logS: -7.69642  SlogP: 5.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120826  Sterimol/B1: 1.969  Sterimol/B2: 5.16233  Sterimol/B3: 5.68868
  Sterimol/B4: 11.4572  Sterimol/L: 21.2393 
 
 Surface and Volume Properties
  Accessible surface: 862.745  Positive charged surface: 518.834  Negative charged surface: 343.911  Volume: 515.875
  Hydrophobic surface: 727.601  Hydrophilic surface: 135.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.