MMsINC Database Search


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MMsINC code: MMs01764308

Type: Neutral
Formula: C₁₉H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1CC=C)-c1ccc(cc1)C

InChI:

InChI=1/C19H18ClN3S/c1-3-12-23-18(16-8-4-14(2)5-9-16)21-22-19(23)24-13-15-6-10-17(20)11-7-15/h3-11H,1,12-13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1203 kcal/mol

Physical Properties
Molecular Weight: 355.893 g/mol	logS: -7.65853	SlogP: 5.91802	Reactive groups: 0

Topological Properties
Globularity: 0.0348044	Sterimol/B1: 3.47445	Sterimol/B2: 3.63989	Sterimol/B3: 4.01378
Sterimol/B4: 6.00557	Sterimol/L: 20.2824

Surface and Volume Properties
Accessible surface: 632.099	Positive charged surface: 318.658	Negative charged surface: 313.441	Volume: 338.625
Hydrophobic surface: 514.791	Hydrophilic surface: 117.308

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.