MMsINC Database Search


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MMsINC code: MMs00940677

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(cc1)CC)CC(=O)NCc1occc1

InChI:

InChI=1/C20H22N2O4S/c1-3-15-6-8-16(9-7-15)20-22-18(14(2)26-20)12-27(24)13-19(23)21-11-17-5-4-10-25-17/h4-10H,3,11-13H2,1-2H3,(H,21,23)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8035 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -6.26677	SlogP: 3.90329	Reactive groups: 0

Topological Properties
Globularity: 0.0247159	Sterimol/B1: 2.23058	Sterimol/B2: 2.53638	Sterimol/B3: 4.50022
Sterimol/B4: 8.53466	Sterimol/L: 22.8323

Surface and Volume Properties
Accessible surface: 706.162	Positive charged surface: 433.522	Negative charged surface: 272.64	Volume: 366.5
Hydrophobic surface: 561.977	Hydrophilic surface: 144.185

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.