MMsINC Database Search


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MMsINC code: MMs02725297

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1c2c(sc1C(=O)NNC(=O)COc1ccc(cc1)C)cc(OC)cc2

InChI:

InChI=1/C19H17ClN2O4S/c1-11-3-5-12(6-4-11)26-10-16(23)21-22-19(24)18-17(20)14-8-7-13(25-2)9-15(14)27-18/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.672 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -6.57216	SlogP: 3.71172	Reactive groups: 0

Topological Properties
Globularity: 0.00253171	Sterimol/B1: 2.37823	Sterimol/B2: 2.51219	Sterimol/B3: 4.36103
Sterimol/B4: 5.04915	Sterimol/L: 23.8379

Surface and Volume Properties
Accessible surface: 680.115	Positive charged surface: 364.802	Negative charged surface: 309.749	Volume: 354.375
Hydrophobic surface: 557.075	Hydrophilic surface: 123.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.