MMsINC Database Search


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MMsINC code: MMs00662113

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₂S

SMILES:

Clc1c2c(sc1C(=O)NC(C)c1cc(OC)ccc1)cccc2Cl

InChI:

InChI=1/C18H15Cl2NO2S/c1-10(11-5-3-6-12(9-11)23-2)21-18(22)17-16(20)15-13(19)7-4-8-14(15)24-17/h3-10H,1-2H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1812 kcal/mol

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

Topological Properties
Globularity: 0.0520778	Sterimol/B1: 2.37053	Sterimol/B2: 2.38111	Sterimol/B3: 5.07989
Sterimol/B4: 6.78969	Sterimol/L: 18.4425

Surface and Volume Properties
Accessible surface: 600.403	Positive charged surface: 296.853	Negative charged surface: 298.39	Volume: 328.75
Hydrophobic surface: 543.195	Hydrophilic surface: 57.208

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.