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ANALYTICONDISCOVERY-ZINC03839113

 MMsINC code: MMs00026390
Type: Neutral
Formula: C18H23F2N5O4S
SMILES:   S(CC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2F)C1C(=O)N(CC(=O)N)C)C
InChI:   InChI=1/C18H23F2N5O4S/c1-24(8-14(21)26)17(28)16-13(5-6-25(16)15(27)9-30-2)23-18(29)22-12-4-3-10(19)7-11(12)20/h3-4,7,13,16H,5-6,8-9H2,1-2H3,(H2,21,26)(H2,22,23,29)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.475 g/mol  logS: -3.77236  SlogP: 0.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784144  Sterimol/B1: 2.46907  Sterimol/B2: 5.50172  Sterimol/B3: 5.5139
  Sterimol/B4: 6.11213  Sterimol/L: 20.1176 
 
 Surface and Volume Properties
  Accessible surface: 688.058  Positive charged surface: 425.017  Negative charged surface: 263.041  Volume: 380
  Hydrophobic surface: 466.804  Hydrophilic surface: 221.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.