MMsINC Database Search


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MMsINC code: MMs00660254

Type: Neutral
Formula: C₁₈H₁₄ClFN₂OS

SMILES:

Clc1cc(NC(=O)CSc2nc3c(cccc3)c(c2)C)ccc1F

InChI:

InChI=1/C18H14ClFN2OS/c1-11-8-18(22-16-5-3-2-4-13(11)16)24-10-17(23)21-12-6-7-15(20)14(19)9-12/h2-9H,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7405 kcal/mol

Physical Properties
Molecular Weight: 360.84 g/mol	logS: -6.8057	SlogP: 5.06652	Reactive groups: 0

Topological Properties
Globularity: 0.0112674	Sterimol/B1: 2.45877	Sterimol/B2: 3.00823	Sterimol/B3: 3.01878
Sterimol/B4: 7.60339	Sterimol/L: 18.2901

Surface and Volume Properties
Accessible surface: 594.75	Positive charged surface: 283.654	Negative charged surface: 305.786	Volume: 315.625
Hydrophobic surface: 499.557	Hydrophilic surface: 95.193

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.