MMsINC Database Search


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MMsINC code: MMs00637902

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₂S

SMILES:

Clc1c2c(sc1C(=O)NC(C)c1cc(OC)ccc1)cc(Cl)cc2

InChI:

InChI=1/C18H15Cl2NO2S/c1-10(11-4-3-5-13(8-11)23-2)21-18(22)17-16(20)14-7-6-12(19)9-15(14)24-17/h3-10H,1-2H3,(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2077 kcal/mol

Physical Properties
Molecular Weight: 380.295 g/mol	logS: -6.79843	SlogP: 5.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0509273	Sterimol/B1: 2.37987	Sterimol/B2: 2.40546	Sterimol/B3: 4.97199
Sterimol/B4: 7.27735	Sterimol/L: 18.8698

Surface and Volume Properties
Accessible surface: 611.598	Positive charged surface: 286.649	Negative charged surface: 320.076	Volume: 329.75
Hydrophobic surface: 554.396	Hydrophilic surface: 57.202

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.