MMsINC Database Search


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MMsINC code: MMs01525971

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₆S

SMILES:

Clc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)ccc1OC

InChI:

InChI=1/C18H19ClN2O6S/c1-21(2)28(24,25)14-6-4-5-12(9-14)18(23)27-11-17(22)20-13-7-8-16(26-3)15(19)10-13/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2948 kcal/mol

Physical Properties
Molecular Weight: 426.877 g/mol	logS: -4.46127	SlogP: 2.3944	Reactive groups: 0

Topological Properties
Globularity: 0.025982	Sterimol/B1: 2.74492	Sterimol/B2: 2.84038	Sterimol/B3: 4.5161
Sterimol/B4: 6.57771	Sterimol/L: 21.1081

Surface and Volume Properties
Accessible surface: 686.355	Positive charged surface: 419.614	Negative charged surface: 266.741	Volume: 361.625
Hydrophobic surface: 541.268	Hydrophilic surface: 145.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.