MMsINC Database Search


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MMsINC code: MMs02002737

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1ccc(-n2ccnc2SCC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C18H16ClN3O2S/c1-24-16-5-3-2-4-15(16)21-17(23)12-25-18-20-10-11-22(18)14-8-6-13(19)7-9-14/h2-11H,12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.776 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -6.11121	SlogP: 4.2651	Reactive groups: 0

Topological Properties
Globularity: 0.0275098	Sterimol/B1: 2.65958	Sterimol/B2: 3.74929	Sterimol/B3: 4.04329
Sterimol/B4: 7.55842	Sterimol/L: 17.5793

Surface and Volume Properties
Accessible surface: 632.675	Positive charged surface: 370.994	Negative charged surface: 261.681	Volume: 336
Hydrophobic surface: 529.878	Hydrophilic surface: 102.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.