MMsINC Database Search


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MMsINC code: MMs01589623

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

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

InChI:

InChI=1/C17H17NO3S/c1-12-11-15-5-3-4-6-17(15)18(12)22(20,21)16-9-7-14(8-10-16)13(2)19/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)=75.2868 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -3.94565	SlogP: 3.02907	Reactive groups: 0

Topological Properties
Globularity: 0.128106	Sterimol/B1: 2.45668	Sterimol/B2: 3.15102	Sterimol/B3: 4.93592
Sterimol/B4: 7.46023	Sterimol/L: 14.4929

Surface and Volume Properties
Accessible surface: 516.566	Positive charged surface: 278.336	Negative charged surface: 238.231	Volume: 291.375
Hydrophobic surface: 406.693	Hydrophilic surface: 109.873

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.