MMsINC Database Search


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MMsINC code: MMs01684812

Type: Neutral
Formula: C₁₉H₁₅ClN₂OS

SMILES:

Clc1cnccc1NC(=O)C(Sc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H15ClN2OS/c20-16-13-21-12-11-17(16)22-19(23)18(14-7-3-1-4-8-14)24-15-9-5-2-6-10-15/h1-13,18H,(H,21,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.153 kcal/mol

Physical Properties
Molecular Weight: 354.861 g/mol	logS: -5.64676	SlogP: 5.3026	Reactive groups: 0

Topological Properties
Globularity: 0.138022	Sterimol/B1: 2.50688	Sterimol/B2: 3.59231	Sterimol/B3: 4.9321
Sterimol/B4: 7.73101	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 582.9	Positive charged surface: 310.745	Negative charged surface: 272.155	Volume: 326.375
Hydrophobic surface: 514.178	Hydrophilic surface: 68.722

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.