MMsINC Database Search


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MMsINC code: MMs00943775

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C22H24N2O3S/c1-4-17-6-5-7-19(12-17)23-21(25)14-28(26)13-20-16(3)27-22(24-20)18-10-8-15(2)9-11-18/h5-12H,4,13-14H2,1-3H3,(H,23,25)/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2282 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -7.04508	SlogP: 4.67461	Reactive groups: 0

Topological Properties
Globularity: 0.0261666	Sterimol/B1: 2.91539	Sterimol/B2: 4.18835	Sterimol/B3: 4.38416
Sterimol/B4: 6.50178	Sterimol/L: 23.4092

Surface and Volume Properties
Accessible surface: 726.738	Positive charged surface: 456.163	Negative charged surface: 270.575	Volume: 387.125
Hydrophobic surface: 603.597	Hydrophilic surface: 123.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.