MMsINC Database Search


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MMsINC code: MMs02861655

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C17H19NO2S/c1-3-12(2)18-21(19,20)15-8-9-17-14(11-15)10-13-6-4-5-7-16(13)17/h4-9,11-12,18H,3,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1014 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.97631	SlogP: 3.33457	Reactive groups: 0

Topological Properties
Globularity: 0.13785	Sterimol/B1: 2.55372	Sterimol/B2: 3.97391	Sterimol/B3: 4.58864
Sterimol/B4: 6.72532	Sterimol/L: 15.1058

Surface and Volume Properties
Accessible surface: 522.183	Positive charged surface: 302.979	Negative charged surface: 210.172	Volume: 288.875
Hydrophobic surface: 410.494	Hydrophilic surface: 111.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.