MMsINC Database Search


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MMsINC code: MMs02875901

Type: Neutral
Formula: C₁₇H₁₉Cl₂NO₃S₂

SMILES:

Clc1cccc(Cl)c1CSCCNS(=O)(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H19Cl2NO3S2/c1-2-23-13-6-8-14(9-7-13)25(21,22)20-10-11-24-12-15-16(18)4-3-5-17(15)19/h3-9,20H,2,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4758 kcal/mol

Physical Properties
Molecular Weight: 420.381 g/mol	logS: -5.82881	SlogP: 4.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0541306	Sterimol/B1: 2.32581	Sterimol/B2: 4.01649	Sterimol/B3: 4.49664
Sterimol/B4: 9.53537	Sterimol/L: 18.2591

Surface and Volume Properties
Accessible surface: 675.447	Positive charged surface: 336.863	Negative charged surface: 338.584	Volume: 357.5
Hydrophobic surface: 534.138	Hydrophilic surface: 141.309

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.