MMsINC Database Search


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MMsINC code: MMs01771864

Type: Neutral
Formula: C₁₈H₂₀ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)C(CC(OC)=O)C)ccc1

InChI:

InChI=1/C18H20ClNO4S/c1-13-7-9-17(10-8-13)25(22,23)20(14(2)11-18(21)24-3)16-6-4-5-15(19)12-16/h4-10,12,14H,11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.511 kcal/mol

Physical Properties
Molecular Weight: 381.88 g/mol	logS: -4.94781	SlogP: 3.79532	Reactive groups: 1

Topological Properties
Globularity: 0.163254	Sterimol/B1: 3.91659	Sterimol/B2: 4.01393	Sterimol/B3: 4.84284
Sterimol/B4: 6.75753	Sterimol/L: 16.0341

Surface and Volume Properties
Accessible surface: 588.218	Positive charged surface: 329.8	Negative charged surface: 258.418	Volume: 342.875
Hydrophobic surface: 505.139	Hydrophilic surface: 83.079

Pharmacophoric Properties
Hydrogen bond donors: 0	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.