MMsINC Database Search


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MMsINC code: MMs00208123

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccccc1NC(=O)CSc1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C18H16ClN3OS/c1-22-16(13-7-3-2-4-8-13)11-20-18(22)24-12-17(23)21-15-10-6-5-9-14(15)19/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.558 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -6.63215	SlogP: 4.8305	Reactive groups: 0

Topological Properties
Globularity: 0.00578994	Sterimol/B1: 2.03305	Sterimol/B2: 2.11166	Sterimol/B3: 2.97944
Sterimol/B4: 6.93167	Sterimol/L: 20.488

Surface and Volume Properties
Accessible surface: 607.581	Positive charged surface: 336.545	Negative charged surface: 271.036	Volume: 327
Hydrophobic surface: 521.57	Hydrophilic surface: 86.011

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.