MMsINC Database Search


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MMsINC code: MMs00596058

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS

SMILES:

Clc1ccc(NC(=O)CSc2nc3c(cccc3)c(c2)C)cc1

InChI:

InChI=1/C18H15ClN2OS/c1-12-10-18(21-16-5-3-2-4-15(12)16)23-11-17(22)20-14-8-6-13(19)7-9-14/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3446 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -6.51072	SlogP: 4.92742	Reactive groups: 0

Topological Properties
Globularity: 0.0105338	Sterimol/B1: 2.45281	Sterimol/B2: 2.53505	Sterimol/B3: 2.96524
Sterimol/B4: 7.61358	Sterimol/L: 19.2311

Surface and Volume Properties
Accessible surface: 589.32	Positive charged surface: 290.289	Negative charged surface: 293.721	Volume: 314
Hydrophobic surface: 494.341	Hydrophilic surface: 94.979

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.