MMsINC Database Search


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MMsINC code: MMs02132849

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1cc2-c3nc(ncc3CSc2cc1)C(C)C

InChI:

InChI=1/C14H13ClN2S/c1-8(2)14-16-6-9-7-18-12-4-3-10(15)5-11(12)13(9)17-14/h3-6,8H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3982 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -4.95684	SlogP: 4.7925	Reactive groups: 0

Topological Properties
Globularity: 0.0772675	Sterimol/B1: 2.3844	Sterimol/B2: 4.83609	Sterimol/B3: 5.35147
Sterimol/B4: 5.72644	Sterimol/L: 12.9669

Surface and Volume Properties
Accessible surface: 484.541	Positive charged surface: 269.226	Negative charged surface: 209.878	Volume: 252.625
Hydrophobic surface: 379.835	Hydrophilic surface: 104.706

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.