MMsINC Database Search


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MMsINC code: MMs02954977

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24N2O3S/c1-3-24(16-22(25)23-17(2)18-9-5-4-6-10-18)28(26,27)21-14-13-19-11-7-8-12-20(19)15-21/h4-15,17H,3,16H2,1-2H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.66 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -5.77121	SlogP: 3.8233	Reactive groups: 0

Topological Properties
Globularity: 0.0694449	Sterimol/B1: 2.11637	Sterimol/B2: 2.54777	Sterimol/B3: 6.03694
Sterimol/B4: 6.88071	Sterimol/L: 19.5907

Surface and Volume Properties
Accessible surface: 663.76	Positive charged surface: 362.856	Negative charged surface: 291.932	Volume: 379.625
Hydrophobic surface: 543.244	Hydrophilic surface: 120.516

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.