MMsINC Database Search


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MMsINC code: MMs01304988

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-13-5-11-16(12-6-13)24(22,23)20-17(21)19-15-9-7-14(8-10-15)18(2,3)4/h5-12H,1-4H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4671 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -5.96864	SlogP: 3.80292	Reactive groups: 0

Topological Properties
Globularity: 0.0871771	Sterimol/B1: 2.16885	Sterimol/B2: 3.46849	Sterimol/B3: 4.53289
Sterimol/B4: 8.29896	Sterimol/L: 15.6394

Surface and Volume Properties
Accessible surface: 604.009	Positive charged surface: 350.21	Negative charged surface: 253.799	Volume: 327.375
Hydrophobic surface: 435.345	Hydrophilic surface: 168.664

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

MMs01304989
ENAMINE-ZINC03203068