MMsINC Database Search


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MMsINC code: MMs01703716

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(CCC(=O)NCCc1c2c([nH]c1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O3S/c1-15-6-8-17(9-7-15)26(24,25)13-11-20(23)21-12-10-16-14-22-19-5-3-2-4-18(16)19/h2-9,14,22H,10-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.87 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.17325	SlogP: 2.99899	Reactive groups: 0

Topological Properties
Globularity: 0.0479406	Sterimol/B1: 2.54325	Sterimol/B2: 3.07367	Sterimol/B3: 5.78066
Sterimol/B4: 6.03919	Sterimol/L: 20.8309

Surface and Volume Properties
Accessible surface: 663.154	Positive charged surface: 382.906	Negative charged surface: 276.07	Volume: 350.375
Hydrophobic surface: 512.14	Hydrophilic surface: 151.014

Pharmacophoric Properties
Hydrogen bond donors: 2	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.