MMsINC Database Search


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MMsINC code: MMs01951048

Type: Neutral
Formula: C₂₀H₁₈ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SC\C=C\c2ccccc2)n1CC=C

InChI:

InChI=1/C20H18ClN3S/c1-2-14-24-19(17-10-12-18(21)13-11-17)22-23-20(24)25-15-6-9-16-7-4-3-5-8-16/h2-13H,1,14-15H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.715 kcal/mol

Physical Properties
Molecular Weight: 367.904 g/mol	logS: -7.69043	SlogP: 5.8564	Reactive groups: 0

Topological Properties
Globularity: 0.0349865	Sterimol/B1: 2.12593	Sterimol/B2: 3.37622	Sterimol/B3: 4.13055
Sterimol/B4: 7.70625	Sterimol/L: 21.6105

Surface and Volume Properties
Accessible surface: 649.003	Positive charged surface: 315.917	Negative charged surface: 333.086	Volume: 353
Hydrophobic surface: 520.699	Hydrophilic surface: 128.304

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.