MMsINC Database Search


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MMsINC code: MMs01972703

Type: Neutral
Formula: C₁₆H₁₇NO₃S₂

SMILES:

S1CCN(S(=O)(=O)c2ccccc2)C1c1ccccc1OC

InChI:

InChI=1/C16H17NO3S2/c1-20-15-10-6-5-9-14(15)16-17(11-12-21-16)22(18,19)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4802 kcal/mol

Physical Properties
Molecular Weight: 335.448 g/mol	logS: -4.13817	SlogP: 3.227	Reactive groups: 0

Topological Properties
Globularity: 0.203979	Sterimol/B1: 2.77788	Sterimol/B2: 3.18885	Sterimol/B3: 5.61308
Sterimol/B4: 6.967	Sterimol/L: 13.7802

Surface and Volume Properties
Accessible surface: 538.741	Positive charged surface: 325.299	Negative charged surface: 213.442	Volume: 300.125
Hydrophobic surface: 458.029	Hydrophilic surface: 80.712

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.