MMsINC Database Search


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MMsINC code: MMs02707256

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2005 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -5.55899	SlogP: 4.25744	Reactive groups: 0

Topological Properties
Globularity: 0.285025	Sterimol/B1: 2.44788	Sterimol/B2: 4.94032	Sterimol/B3: 5.44497
Sterimol/B4: 6.62482	Sterimol/L: 13.0747

Surface and Volume Properties
Accessible surface: 510.798	Positive charged surface: 269.666	Negative charged surface: 233.857	Volume: 292.625
Hydrophobic surface: 443.891	Hydrophilic surface: 66.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.