MMsINC Database Search


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MMsINC code: MMs03714712

Type: Neutral
Formula: C₁₈H₂₂ClNO₄S₂

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CSCC)cc1C(OC(C)C)=O

InChI:

InChI=1/C18H22ClNO4S2/c1-4-25-10-15-16(26-8-7-23-15)17(21)20-12-5-6-14(19)13(9-12)18(22)24-11(2)3/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8402 kcal/mol

Physical Properties
Molecular Weight: 415.962 g/mol	logS: -6.475	SlogP: 4.5718	Reactive groups: 0

Topological Properties
Globularity: 0.260589	Sterimol/B1: 2.37642	Sterimol/B2: 2.50416	Sterimol/B3: 8.01407
Sterimol/B4: 10.2345	Sterimol/L: 15.0531

Surface and Volume Properties
Accessible surface: 695.579	Positive charged surface: 426.948	Negative charged surface: 268.631	Volume: 371
Hydrophobic surface: 499.172	Hydrophilic surface: 196.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.