MMsINC Database Search


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MMsINC code: MMs01010325

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cnc(SCc2ccc(cc2)C)nc1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H18ClN3O2S/c1-13-7-9-14(10-8-13)12-27-20-22-11-15(21)18(24-20)19(25)23-16-5-3-4-6-17(16)26-2/h3-11H,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5368 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -7.06028	SlogP: 5.25802	Reactive groups: 0

Topological Properties
Globularity: 0.0314975	Sterimol/B1: 3.35468	Sterimol/B2: 3.69591	Sterimol/B3: 4.01114
Sterimol/B4: 8.49353	Sterimol/L: 20.3219

Surface and Volume Properties
Accessible surface: 679.781	Positive charged surface: 407.756	Negative charged surface: 272.024	Volume: 365
Hydrophobic surface: 577.413	Hydrophilic surface: 102.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.