MMsINC Database Search


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MMsINC code: MMs02364599

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₂S

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NCCSCc1ccccc1

InChI:

InChI=1/C17H17Cl2NO2S/c18-14-6-7-16(15(19)10-14)22-11-17(21)20-8-9-23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5643 kcal/mol

Physical Properties
Molecular Weight: 370.3 g/mol	logS: -5.83619	SlogP: 4.6882	Reactive groups: 0

Topological Properties
Globularity: 0.0228987	Sterimol/B1: 3.61705	Sterimol/B2: 3.6203	Sterimol/B3: 4.49118
Sterimol/B4: 4.53974	Sterimol/L: 22.7525

Surface and Volume Properties
Accessible surface: 656.676	Positive charged surface: 328.745	Negative charged surface: 327.931	Volume: 332.75
Hydrophobic surface: 567.032	Hydrophilic surface: 89.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.