MMsINC Database Search


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MMsINC code: MMs00568321

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C16H17NO3S/c1-12-11-13-5-3-4-6-16(13)17(12)21(18,19)15-9-7-14(20-2)8-10-15/h3-10,12H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3578 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.68376	SlogP: 2.83507	Reactive groups: 0

Topological Properties
Globularity: 0.132696	Sterimol/B1: 2.48449	Sterimol/B2: 3.14256	Sterimol/B3: 4.87897
Sterimol/B4: 7.34119	Sterimol/L: 14.3983

Surface and Volume Properties
Accessible surface: 502.82	Positive charged surface: 304.932	Negative charged surface: 197.888	Volume: 280.625
Hydrophobic surface: 423.393	Hydrophilic surface: 79.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.