MMsINC Database Search


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MMsINC code: MMs01869177

Type: Neutral
Formula: C₁₉H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2ccc(cc2)C)n1CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5552 kcal/mol

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

Topological Properties
Globularity: 0.0325337	Sterimol/B1: 3.05817	Sterimol/B2: 3.8765	Sterimol/B3: 4.88184
Sterimol/B4: 5.1009	Sterimol/L: 20.4508

Surface and Volume Properties
Accessible surface: 624.442	Positive charged surface: 311.201	Negative charged surface: 313.242	Volume: 339.75
Hydrophobic surface: 506.286	Hydrophilic surface: 118.156

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.