MMsINC Database Search


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MMsINC code: MMs02597458

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₂S

SMILES:

Clc1cc(C)c(NC(=O)CSCC(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H16Cl2N2O2S/c1-11-8-13(19)4-7-15(11)21-17(23)10-24-9-16(22)20-14-5-2-12(18)3-6-14/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.091 kcal/mol

Physical Properties
Molecular Weight: 383.299 g/mol	logS: -6.20433	SlogP: 4.61222	Reactive groups: 0

Topological Properties
Globularity: 0.0178945	Sterimol/B1: 2.13619	Sterimol/B2: 2.43394	Sterimol/B3: 3.56943
Sterimol/B4: 6.56244	Sterimol/L: 21.8369

Surface and Volume Properties
Accessible surface: 640.706	Positive charged surface: 306.253	Negative charged surface: 334.453	Volume: 332.25
Hydrophobic surface: 534.45	Hydrophilic surface: 106.256

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.