MMsINC Database Search


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MMsINC code: MMs00098633

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1nc(sc1)Nc1nccc(c1)C

InChI:

InChI=1/C15H12ClN3S/c1-10-6-7-17-14(8-10)19-15-18-13(9-20-15)11-2-4-12(16)5-3-11/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)=55.7923 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.13308	SlogP: 4.91052	Reactive groups: 0

Topological Properties
Globularity: 0.00293667	Sterimol/B1: 2.40149	Sterimol/B2: 2.52939	Sterimol/B3: 3.06172
Sterimol/B4: 5.48517	Sterimol/L: 18.353

Surface and Volume Properties
Accessible surface: 525.281	Positive charged surface: 269.489	Negative charged surface: 255.792	Volume: 272.75
Hydrophobic surface: 472.976	Hydrophilic surface: 52.305

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.