MMsINC Database Search


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MMsINC code: MMs01981375

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(cc(Cl)c1)C(=O)Nc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C16H12Cl2N2O2S/c1-2-22-12-3-4-13-14(8-12)23-16(19-13)20-15(21)9-5-10(17)7-11(18)6-9/h3-8H,2H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7448 kcal/mol

Physical Properties
Molecular Weight: 367.256 g/mol	logS: -6.48789	SlogP: 5.2541	Reactive groups: 0

Topological Properties
Globularity: 0.0034549	Sterimol/B1: 2.37567	Sterimol/B2: 2.37627	Sterimol/B3: 4.56252
Sterimol/B4: 4.92263	Sterimol/L: 19.5262

Surface and Volume Properties
Accessible surface: 595.403	Positive charged surface: 263.187	Negative charged surface: 332.216	Volume: 306.625
Hydrophobic surface: 495.363	Hydrophilic surface: 100.04

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.