MMsINC Database Search


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MMsINC code: MMs03465278

Type: Neutral
Formula: C₁₈H₂₂ClNO₄S

SMILES:

Clc1ccc(NC(=O)C=2SCCOC=2CC)cc1C(OCC(C)C)=O

InChI:

InChI=1/C18H22ClNO4S/c1-4-15-16(25-8-7-23-15)17(21)20-12-5-6-14(19)13(9-12)18(22)24-10-11(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)=93.6279 kcal/mol

Physical Properties
Molecular Weight: 383.896 g/mol	logS: -5.44137	SlogP: 4.4763	Reactive groups: 0

Topological Properties
Globularity: 0.105738	Sterimol/B1: 2.30057	Sterimol/B2: 4.76777	Sterimol/B3: 6.72745
Sterimol/B4: 7.03468	Sterimol/L: 15.9597

Surface and Volume Properties
Accessible surface: 643.722	Positive charged surface: 398.601	Negative charged surface: 245.121	Volume: 350.875
Hydrophobic surface: 481.669	Hydrophilic surface: 162.053

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.