MMsINC Database Search


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MMsINC code: MMs00177329

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(C)c(OC)cc3)CC2)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-14-12-17(22)4-6-19(14)23-21(25)16-8-10-24(11-9-16)29(26,27)18-5-7-20(28-3)15(2)13-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1016 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -4.70934	SlogP: 4.00484	Reactive groups: 0

Topological Properties
Globularity: 0.0355265	Sterimol/B1: 2.1715	Sterimol/B2: 3.47886	Sterimol/B3: 4.65435
Sterimol/B4: 6.91474	Sterimol/L: 22.1869

Surface and Volume Properties
Accessible surface: 698.943	Positive charged surface: 419.083	Negative charged surface: 279.86	Volume: 393.375
Hydrophobic surface: 615.077	Hydrophilic surface: 83.866

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.