MMsINC Database Search


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MMsINC code: MMs01868679

Type: Neutral
Formula: C₁₉H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2ccccc2C)n1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7099 kcal/mol

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

Topological Properties
Globularity: 0.0509553	Sterimol/B1: 2.35067	Sterimol/B2: 2.5791	Sterimol/B3: 4.90238
Sterimol/B4: 7.4635	Sterimol/L: 19.3112

Surface and Volume Properties
Accessible surface: 607.428	Positive charged surface: 297.05	Negative charged surface: 310.378	Volume: 337.5
Hydrophobic surface: 494.729	Hydrophilic surface: 112.699

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.