MMsINC Database Search


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MMsINC code: MMs00561265

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c3c(oc2cc1)cccc3

InChI:

InChI=1/C16H17NO3S/c1-3-17(4-2)21(18,19)12-9-10-16-14(11-12)13-7-5-6-8-15(13)20-16/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3665 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -5.24487	SlogP: 3.6165	Reactive groups: 0

Topological Properties
Globularity: 0.0674437	Sterimol/B1: 2.40689	Sterimol/B2: 2.55089	Sterimol/B3: 5.31014
Sterimol/B4: 7.14192	Sterimol/L: 15.6853

Surface and Volume Properties
Accessible surface: 511.74	Positive charged surface: 287.785	Negative charged surface: 213.808	Volume: 282.125
Hydrophobic surface: 405.799	Hydrophilic surface: 105.941

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.