MMsINC Database Search


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MMsINC code: MMs00586205

Type: Neutral
Formula: C₁₇H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)-c1nc(sc1)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C17H13ClN2OS/c1-11(21)13-3-2-4-15(9-13)19-17-20-16(10-22-17)12-5-7-14(18)8-6-12/h2-10H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.272 kcal/mol

Physical Properties
Molecular Weight: 328.823 g/mol	logS: -5.91831	SlogP: 5.4097	Reactive groups: 0

Topological Properties
Globularity: 0.0183741	Sterimol/B1: 2.3216	Sterimol/B2: 2.52012	Sterimol/B3: 3.38943
Sterimol/B4: 6.68252	Sterimol/L: 18.1981

Surface and Volume Properties
Accessible surface: 563.977	Positive charged surface: 261.319	Negative charged surface: 302.658	Volume: 297
Hydrophobic surface: 483.782	Hydrophilic surface: 80.195

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.