MMsINC Database Search


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MMsINC code: MMs00762300

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1cccc(Nc2scc(n2)-c2ccncc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2456 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -4.50837	SlogP: 4.91052	Reactive groups: 0

Topological Properties
Globularity: 0.0280398	Sterimol/B1: 2.14962	Sterimol/B2: 2.3218	Sterimol/B3: 3.44314
Sterimol/B4: 6.5723	Sterimol/L: 16.3435

Surface and Volume Properties
Accessible surface: 512.773	Positive charged surface: 275.881	Negative charged surface: 236.893	Volume: 270.625
Hydrophobic surface: 464.836	Hydrophilic surface: 47.937

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.