MMsINC Database Search


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MMsINC code: MMs02017168

Type: Neutral
Formula: C₁₆H₁₃ClN₂OS

SMILES:

Clc1cc(NC(=O)CSc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H13ClN2OS/c17-11-4-3-5-12(8-11)19-16(20)10-21-15-9-18-14-7-2-1-6-13(14)15/h1-9,18H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5306 kcal/mol

Physical Properties
Molecular Weight: 316.812 g/mol	logS: -5.4269	SlogP: 4.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0106784	Sterimol/B1: 2.48216	Sterimol/B2: 2.97983	Sterimol/B3: 2.99983
Sterimol/B4: 5.91031	Sterimol/L: 18.7414

Surface and Volume Properties
Accessible surface: 552.783	Positive charged surface: 261.554	Negative charged surface: 285.385	Volume: 284.375
Hydrophobic surface: 434.307	Hydrophilic surface: 118.476

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.