MMsINC Database Search


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MMsINC code: MMs01622404

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)C(NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1)C

InChI:

InChI=1/C17H19ClN2O3S/c1-12(13-7-9-15(18)10-8-13)19-17(21)14-5-4-6-16(11-14)24(22,23)20(2)3/h4-12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.795 kcal/mol

Physical Properties
Molecular Weight: 366.869 g/mol	logS: -4.27397	SlogP: 3.1768	Reactive groups: 0

Topological Properties
Globularity: 0.089175	Sterimol/B1: 2.04313	Sterimol/B2: 2.39861	Sterimol/B3: 6.19273
Sterimol/B4: 6.4053	Sterimol/L: 17.9278

Surface and Volume Properties
Accessible surface: 610.687	Positive charged surface: 328.069	Negative charged surface: 282.618	Volume: 328.375
Hydrophobic surface: 499.256	Hydrophilic surface: 111.431

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.