MMsINC Database Search


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MMsINC code: MMs02921083

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂S

SMILES:

Clc1c2c(sc1C(=O)NC(C)c1ccc(OCC)cc1)cccc2Cl

InChI:

InChI=1/C19H17Cl2NO2S/c1-3-24-13-9-7-12(8-10-13)11(2)22-19(23)18-17(21)16-14(20)5-4-6-15(16)25-18/h4-11H,3H2,1-2H3,(H,22,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6091 kcal/mol

Physical Properties
Molecular Weight: 394.322 g/mol	logS: -7.12564	SlogP: 6.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0338695	Sterimol/B1: 2.61647	Sterimol/B2: 3.00244	Sterimol/B3: 4.02097
Sterimol/B4: 7.49965	Sterimol/L: 18.9582

Surface and Volume Properties
Accessible surface: 628.611	Positive charged surface: 310.294	Negative charged surface: 312.78	Volume: 346
Hydrophobic surface: 553.782	Hydrophilic surface: 74.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.