MMsINC Database Search


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MMsINC code: MMs00830478

Type: Neutral
Formula: C₁₇H₁₉NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2cc(ccc2)C)C1c1ccccc1OC

InChI:

InChI=1/C17H19NO3S2/c1-13-6-5-7-14(12-13)23(19,20)18-10-11-22-17(18)15-8-3-4-9-16(15)21-2/h3-9,12,17H,10-11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3757 kcal/mol

Physical Properties
Molecular Weight: 349.475 g/mol	logS: -4.61209	SlogP: 3.53542	Reactive groups: 0

Topological Properties
Globularity: 0.176813	Sterimol/B1: 1.969	Sterimol/B2: 4.01334	Sterimol/B3: 4.73875
Sterimol/B4: 7.99233	Sterimol/L: 14.0126

Surface and Volume Properties
Accessible surface: 564.879	Positive charged surface: 346.525	Negative charged surface: 218.354	Volume: 318.25
Hydrophobic surface: 482.588	Hydrophilic surface: 82.291

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.