MMsINC Database Search


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MMsINC code: MMs02555366

Type: Neutral
Formula: C₁₈H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H17NO2S/c1-13-10-11-14(2)17(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)=70.1913 kcal/mol

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

Topological Properties
Globularity: 0.194075	Sterimol/B1: 2.06088	Sterimol/B2: 3.04487	Sterimol/B3: 5.47152
Sterimol/B4: 7.86922	Sterimol/L: 12.6104

Surface and Volume Properties
Accessible surface: 513.638	Positive charged surface: 266.689	Negative charged surface: 239.312	Volume: 293.75
Hydrophobic surface: 447.334	Hydrophilic surface: 66.304

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.