MMsINC Database Search


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MMsINC code: MMs01229989

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(N(C)c1cc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO2S/c1-14-7-11-18(12-8-14)22(20,21)19(2)17-10-9-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7988 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.4741	SlogP: 3.97332	Reactive groups: 0

Topological Properties
Globularity: 0.068583	Sterimol/B1: 2.39061	Sterimol/B2: 2.91918	Sterimol/B3: 5.51285
Sterimol/B4: 6.77122	Sterimol/L: 15.9996

Surface and Volume Properties
Accessible surface: 534.604	Positive charged surface: 283.928	Negative charged surface: 239.12	Volume: 294.5
Hydrophobic surface: 480.365	Hydrophilic surface: 54.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.