MMsINC Database Search


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MMsINC code: MMs01557490

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(NC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H15ClN2O4S/c1-11(12-5-4-6-13(18)9-12)19-16(21)10-20-17(22)14-7-2-3-8-15(14)25(20,23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9614 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -4.82844	SlogP: 2.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0701139	Sterimol/B1: 1.969	Sterimol/B2: 3.36967	Sterimol/B3: 5.31714
Sterimol/B4: 6.62639	Sterimol/L: 17.9858

Surface and Volume Properties
Accessible surface: 600.167	Positive charged surface: 273.65	Negative charged surface: 326.517	Volume: 318.125
Hydrophobic surface: 447.491	Hydrophilic surface: 152.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.