MMsINC Database Search


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MMsINC code: MMs01612482

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₃S₂

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2sccc2)C)cc1

InChI:

InChI=1/C14H15ClN2O3S2/c1-10-8-11(15)5-6-12(10)16-13(18)9-17(2)22(19,20)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3364 kcal/mol

Physical Properties
Molecular Weight: 358.87 g/mol	logS: -4.15464	SlogP: 2.96912	Reactive groups: 0

Topological Properties
Globularity: 0.0830701	Sterimol/B1: 2.92056	Sterimol/B2: 3.69896	Sterimol/B3: 3.91288
Sterimol/B4: 7.35126	Sterimol/L: 13.5261

Surface and Volume Properties
Accessible surface: 536.623	Positive charged surface: 265.348	Negative charged surface: 271.275	Volume: 302
Hydrophobic surface: 451.531	Hydrophilic surface: 85.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.