MMsINC Database Search


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MMsINC code: MMs00728559

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1nc(sc1)Nc1ncccc1C

InChI:

InChI=1/C15H12ClN3S/c1-10-3-2-8-17-14(10)19-15-18-13(9-20-15)11-4-6-12(16)7-5-11/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2686 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -4.81963	SlogP: 4.91052	Reactive groups: 0

Topological Properties
Globularity: 0.00289194	Sterimol/B1: 1.969	Sterimol/B2: 2.18107	Sterimol/B3: 2.51221
Sterimol/B4: 6.79428	Sterimol/L: 17.2389

Surface and Volume Properties
Accessible surface: 520.447	Positive charged surface: 261.99	Negative charged surface: 258.457	Volume: 270.625
Hydrophobic surface: 479.601	Hydrophilic surface: 40.846

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

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Ions/Tautomers related molecules: no related molecules available.