MMsINC Database Search


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MMsINC code: MMs01352133

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(=O)NCCN1C(=O)/C(/SC1=O)=C/c1ccc(OC)cc1

InChI:

InChI=1/C20H17ClN2O4S/c1-27-16-7-5-13(6-8-16)11-17-19(25)23(20(26)28-17)10-9-22-18(24)14-3-2-4-15(21)12-14/h2-8,11-12H,9-10H2,1H3,(H,22,24)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7025 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -5.70981	SlogP: 3.8149	Reactive groups: 0

Topological Properties
Globularity: 0.0280782	Sterimol/B1: 2.90987	Sterimol/B2: 3.24399	Sterimol/B3: 5.08188
Sterimol/B4: 5.58524	Sterimol/L: 22.6107

Surface and Volume Properties
Accessible surface: 679.215	Positive charged surface: 350.283	Negative charged surface: 328.932	Volume: 360.5
Hydrophobic surface: 517.961	Hydrophilic surface: 161.254

Pharmacophoric Properties
Hydrogen bond donors: 1	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.