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PUBCHEM-ZINC00695173

 MMsINC code: MMs02729839
Type: Neutral
Formula: C27H35FN4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1cc(F)ccc1)C)CC12CCC(CC1=O
)C2(C)C
InChI:   InChI=1/C27H35FN4O3S/c1-18-23(15-20-6-5-7-22(28)14-20)25(30-19(2)29-18)31-10-12-32(13-11-31)36(34,35)17-27-9-8-21(16-24(27)33)26(27,3)4/h5-7,14,21H,8-13,15-17H2,1-4H3/t21-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=165.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.666 g/mol  logS: -5.1304  SlogP: 3.67051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728287  Sterimol/B1: 2.67212  Sterimol/B2: 5.38559  Sterimol/B3: 6.10978
  Sterimol/B4: 6.70042  Sterimol/L: 18.6967 
 
 Surface and Volume Properties
  Accessible surface: 756.847  Positive charged surface: 492.38  Negative charged surface: 264.467  Volume: 482.25
  Hydrophobic surface: 630.858  Hydrophilic surface: 125.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.