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ANALYTICONDISCOVERY-ZINC03841254

 MMsINC code: MMs00028060
Type: Neutral
Formula: C21H23N3O5S
SMILES:   S(=O)(=O)(NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(OC)cc1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O5S/c1-29-18-9-7-17(8-10-18)24-20(25)19-13-16(11-12-23(19)21(24)26)22-30(27,28)14-15-5-3-2-4-6-15/h2-10,16,19,22H,11-14H2,1H3/t16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -3.93148  SlogP: 2.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267354  Sterimol/B1: 3.0221  Sterimol/B2: 4.25668  Sterimol/B3: 4.43402
  Sterimol/B4: 4.52136  Sterimol/L: 23.0148 
 
 Surface and Volume Properties
  Accessible surface: 672.383  Positive charged surface: 412.594  Negative charged surface: 259.789  Volume: 385.375
  Hydrophobic surface: 539.984  Hydrophilic surface: 132.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.