MMsINC Database Search


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MMsINC code: MMs01679672

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂S

SMILES:

Clc1ccc(-n2ccnc2SC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H13ClN2O2S/c1-22-15-8-2-12(3-9-15)16(21)23-17-19-10-11-20(17)14-6-4-13(18)5-7-14/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.429 kcal/mol

Physical Properties
Molecular Weight: 344.822 g/mol	logS: -6.26999	SlogP: 4.4668	Reactive groups: 0

Topological Properties
Globularity: 0.0242226	Sterimol/B1: 2.90262	Sterimol/B2: 3.31467	Sterimol/B3: 4.5961
Sterimol/B4: 7.64213	Sterimol/L: 16.3205

Surface and Volume Properties
Accessible surface: 579.469	Positive charged surface: 321.115	Negative charged surface: 258.354	Volume: 306.375
Hydrophobic surface: 508.914	Hydrophilic surface: 70.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.