MMsINC Database Search


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MMsINC code: MMs00988576

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

s1c2c(cc1C(=O)NC(CCc1ccccc1)C)CS(=O)(=O)C2

InChI:

InChI=1/C17H19NO3S2/c1-12(7-8-13-5-3-2-4-6-13)18-17(19)15-9-14-10-23(20,21)11-16(14)22-15/h2-6,9,12H,7-8,10-11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5325 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.05608	SlogP: 3.46037	Reactive groups: 0

Topological Properties
Globularity: 0.0511377	Sterimol/B1: 2.11341	Sterimol/B2: 2.48569	Sterimol/B3: 4.67225
Sterimol/B4: 8.15122	Sterimol/L: 17.949

Surface and Volume Properties
Accessible surface: 600.25	Positive charged surface: 324.741	Negative charged surface: 275.509	Volume: 316.25
Hydrophobic surface: 468.572	Hydrophilic surface: 131.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.