MMsINC Database Search


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MMsINC code: MMs01236809

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCC(=O)N(Cc1occc1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O4S/c1-16-5-9-18(10-6-16)23(15-19-4-3-13-27-19)21(24)14-22-28(25,26)20-11-7-17(2)8-12-20/h3-13,22H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4025 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.58061	SlogP: 3.67454	Reactive groups: 0

Topological Properties
Globularity: 0.086939	Sterimol/B1: 2.906	Sterimol/B2: 4.89746	Sterimol/B3: 5.80518
Sterimol/B4: 6.25045	Sterimol/L: 18.2769

Surface and Volume Properties
Accessible surface: 648.646	Positive charged surface: 346.095	Negative charged surface: 302.551	Volume: 373.125
Hydrophobic surface: 521.288	Hydrophilic surface: 127.358

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.