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PUBCHEM-ZINC00697134

 MMsINC code: MMs02730268
Type: Neutral
Formula: C30H33FN6O4S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(F)cc1)CC(C)C)CC(=O)N1CCC(N2c3c(N
C2=O)cccc3)CC1
InChI:   InChI=1/C30H33FN6O4S/c1-19(2)16-36(28(40)20-7-9-21(31)10-8-20)17-26(38)34-29-32-22(18-42-29)15-27(39)35-13-11-23(12-14-35)37-25-6-4-3-5-24(25)33-30(37)41/h3-10,18-19,23H,11-17H2,1-2H3,(H,33,41)(H,32,34,38)

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Potential Energy
Epot(MMFF94)=189.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 592.696 g/mol  logS: -6.63548  SlogP: 4.60467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564497  Sterimol/B1: 3.37865  Sterimol/B2: 4.54935  Sterimol/B3: 7.31815
  Sterimol/B4: 8.33358  Sterimol/L: 24.6912 
 
 Surface and Volume Properties
  Accessible surface: 905.67  Positive charged surface: 554.57  Negative charged surface: 351.1  Volume: 537.875
  Hydrophobic surface: 700.865  Hydrophilic surface: 204.805
 
 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.