MMsINC Database Search


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MMsINC code: MMs00850785

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)C1SCC(=O)N1c1nccc(c1)C

InChI:

InChI=1/C15H13ClN2OS/c1-10-6-7-17-13(8-10)18-14(19)9-20-15(18)11-2-4-12(16)5-3-11/h2-8,15H,9H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.549 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -4.53166	SlogP: 3.91752	Reactive groups: 0

Topological Properties
Globularity: 0.341675	Sterimol/B1: 2.17708	Sterimol/B2: 5.2466	Sterimol/B3: 5.57374
Sterimol/B4: 6.97053	Sterimol/L: 11.5013

Surface and Volume Properties
Accessible surface: 500.04	Positive charged surface: 267.519	Negative charged surface: 232.52	Volume: 271.875
Hydrophobic surface: 416.158	Hydrophilic surface: 83.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.