MMsINC Database Search


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MMsINC code: MMs01549071

Type: Neutral
Formula: C₁₈H₂₄ClNO₆S

SMILES:

Clc1cc(C(OCC(=O)N(C(CC)C)C2CCS(=O)(=O)C2)=O)c(OC)cc1

InChI:

InChI=1/C18H24ClNO6S/c1-4-12(2)20(14-7-8-27(23,24)11-14)17(21)10-26-18(22)15-9-13(19)5-6-16(15)25-3/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4068 kcal/mol

Physical Properties
Molecular Weight: 417.91 g/mol	logS: -3.93583	SlogP: 2.3196	Reactive groups: 0

Topological Properties
Globularity: 0.078186	Sterimol/B1: 2.35066	Sterimol/B2: 2.78355	Sterimol/B3: 6.09358
Sterimol/B4: 8.70667	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 655.834	Positive charged surface: 370.788	Negative charged surface: 285.046	Volume: 367.875
Hydrophobic surface: 491.877	Hydrophilic surface: 163.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.