MMsINC Database Search


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MMsINC code: MMs01397933

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)CC(=O)NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-4-14-22(26(24,25)19-12-10-16(2)11-13-19)15-20(23)21-17(3)18-8-6-5-7-9-18/h4-13,17H,1,14-15H2,2-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.72 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.53627	SlogP: 3.14462	Reactive groups: 0

Topological Properties
Globularity: 0.128274	Sterimol/B1: 2.1821	Sterimol/B2: 3.69478	Sterimol/B3: 5.3358
Sterimol/B4: 12.1185	Sterimol/L: 14.6807

Surface and Volume Properties
Accessible surface: 642.818	Positive charged surface: 369.374	Negative charged surface: 273.445	Volume: 364.5
Hydrophobic surface: 499.944	Hydrophilic surface: 142.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.