MMsINC Database Search


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MMsINC code: MMs00536036

Type: Neutral
Formula: C₂₂H₂₇ClN₂O₂S

SMILES:

Clc1ccc(NC(=O)c2cc(OC(=S)N(CC(C)C)CC(C)C)ccc2)cc1

InChI:

InChI=1/C22H27ClN2O2S/c1-15(2)13-25(14-16(3)4)22(28)27-20-7-5-6-17(12-20)21(26)24-19-10-8-18(23)9-11-19/h5-12,15-16H,13-14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.606 kcal/mol

Physical Properties
Molecular Weight: 418.989 g/mol	logS: -7.10395	SlogP: 5.87	Reactive groups: 0

Topological Properties
Globularity: 0.0673323	Sterimol/B1: 2.87196	Sterimol/B2: 3.79076	Sterimol/B3: 4.04462
Sterimol/B4: 8.67074	Sterimol/L: 20.065

Surface and Volume Properties
Accessible surface: 695.034	Positive charged surface: 391.121	Negative charged surface: 303.913	Volume: 405.75
Hydrophobic surface: 558.301	Hydrophilic surface: 136.733

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.