MMsINC Database Search


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MMsINC code: MMs02175239

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CN1C(=O)/C(/N=C1SC)=C\c1ccccc1O

InChI:

InChI=1/C18H15ClN2O2S/c1-24-18-20-15(10-13-4-2-3-5-16(13)22)17(23)21(18)11-12-6-8-14(19)9-7-12/h2-10,22H,11H2,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.241 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -5.81539	SlogP: 4.4143	Reactive groups: 0

Topological Properties
Globularity: 0.106557	Sterimol/B1: 2.53501	Sterimol/B2: 3.93878	Sterimol/B3: 5.19496
Sterimol/B4: 8.32605	Sterimol/L: 15.9301

Surface and Volume Properties
Accessible surface: 576.059	Positive charged surface: 288.578	Negative charged surface: 287.481	Volume: 322.625
Hydrophobic surface: 454.138	Hydrophilic surface: 121.921

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.