MMsINC Database Search


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MMsINC code: MMs00442266

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(Nc2sc(-c3ccncc3)c(n2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9873 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -4.66129	SlogP: 4.91052	Reactive groups: 0

Topological Properties
Globularity: 0.0477086	Sterimol/B1: 2.08588	Sterimol/B2: 3.00183	Sterimol/B3: 3.08028
Sterimol/B4: 6.15485	Sterimol/L: 16.5316

Surface and Volume Properties
Accessible surface: 521.062	Positive charged surface: 281.318	Negative charged surface: 239.745	Volume: 273.75
Hydrophobic surface: 472.11	Hydrophilic surface: 48.952

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.