MMsINC Database Search


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MMsINC code: MMs00153773

Type: Neutral
Formula: C₂₀H₁₄ClN₃S

SMILES:

Clc1ccc(nc1)\N=C\1/SC=C(N/1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H14ClN3S/c21-16-11-12-19(22-13-16)23-20-24(17-9-5-2-6-10-17)18(14-25-20)15-7-3-1-4-8-15/h1-14H/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.747 kcal/mol

Physical Properties
Molecular Weight: 363.872 g/mol	logS: -5.89401	SlogP: 5.9745	Reactive groups: 0

Topological Properties
Globularity: 0.155276	Sterimol/B1: 2.83551	Sterimol/B2: 3.21697	Sterimol/B3: 4.14512
Sterimol/B4: 7.96817	Sterimol/L: 14.1551

Surface and Volume Properties
Accessible surface: 527.766	Positive charged surface: 260.875	Negative charged surface: 266.891	Volume: 324.5
Hydrophobic surface: 440.795	Hydrophilic surface: 86.971

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.