MMsINC Database Search


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MMsINC code: MMs00679102

Type: Ionized
Formula: C₁₈H₁₇ClNO₅S-

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C18H18ClNO5S/c1-24-15-7-13(18(22)23)14(8-16(15)25-2)20-17(21)10-26-9-11-3-5-12(19)6-4-11/h3-8H,9-10H2,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3005 kcal/mol

Physical Properties
Molecular Weight: 394.855 g/mol	logS: -5.41165	SlogP: 2.859	Reactive groups: 0

Topological Properties
Globularity: 0.0507685	Sterimol/B1: 3.69955	Sterimol/B2: 4.19959	Sterimol/B3: 4.78874
Sterimol/B4: 7.01568	Sterimol/L: 20.3147

Surface and Volume Properties
Accessible surface: 661.78	Positive charged surface: 376.389	Negative charged surface: 285.392	Volume: 346.75
Hydrophobic surface: 497.485	Hydrophilic surface: 164.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00679101
CHEMBRIDGE-ZINC01170758