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ANALYTICONDISCOVERY-ZINC03839278

 MMsINC code: MMs00026481
Type: Neutral
Formula: C20H24N4O4S
SMILES:   S(CC(=O)N1C2C(NC(=O)C3N(CC(NC(=O)c4ccccc4)C3)C2=O)CC1)C
InChI:   InChI=1/C20H24N4O4S/c1-29-11-16(25)23-8-7-14-17(23)20(28)24-10-13(9-15(24)19(27)22-14)21-18(26)12-5-3-2-4-6-12/h2-6,13-15,17H,7-11H2,1H3,(H,21,26)(H,22,27)/t13-,14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.502 g/mol  logS: -3.67868  SlogP: -0.1518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356816  Sterimol/B1: 2.52929  Sterimol/B2: 3.1745  Sterimol/B3: 3.56549
  Sterimol/B4: 10.0822  Sterimol/L: 19.7457 
 
 Surface and Volume Properties
  Accessible surface: 674.561  Positive charged surface: 433.475  Negative charged surface: 241.086  Volume: 376.125
  Hydrophobic surface: 502.095  Hydrophilic surface: 172.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.