MMsINC Database Search


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MMsINC code: MMs01604269

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CNC(=O)CSc1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-25-17-8-6-16(7-9-17)23-11-10-21-19(23)26-13-18(24)22-12-14-2-4-15(20)5-3-14/h2-11H,12-13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1518 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.05525	SlogP: 4.2092	Reactive groups: 0

Topological Properties
Globularity: 0.035951	Sterimol/B1: 2.15523	Sterimol/B2: 3.45256	Sterimol/B3: 3.89578
Sterimol/B4: 9.50331	Sterimol/L: 20.8693

Surface and Volume Properties
Accessible surface: 671.099	Positive charged surface: 398.997	Negative charged surface: 272.102	Volume: 353.125
Hydrophobic surface: 554.777	Hydrophilic surface: 116.322

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.