MMsINC Database Search


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MMsINC code: MMs01399949

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂O₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccc(Cl)cc1)C(=O)NC(CC)C

InChI:

InChI=1/C18H20Cl2N2O3S/c1-4-12(2)21-18(23)13-5-10-16(20)17(11-13)26(24,25)22(3)15-8-6-14(19)7-9-15/h5-12H,4H2,1-3H3,(H,21,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3148 kcal/mol

Physical Properties
Molecular Weight: 415.341 g/mol	logS: -5.5932	SlogP: 4.3468	Reactive groups: 0

Topological Properties
Globularity: 0.114612	Sterimol/B1: 2.77919	Sterimol/B2: 5.34724	Sterimol/B3: 5.63251
Sterimol/B4: 6.75677	Sterimol/L: 15.3236

Surface and Volume Properties
Accessible surface: 627.444	Positive charged surface: 310.357	Negative charged surface: 317.088	Volume: 360.125
Hydrophobic surface: 503.531	Hydrophilic surface: 123.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.