MMsINC Database Search


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MMsINC code: MMs02153212

Type: Neutral
Formula: C₁₈H₁₇NO₃S₂

SMILES:

s1c(nc(C)c1C(OCC)=O)-c1sccc1COc1ccccc1

InChI:

InChI=1/C18H17NO3S2/c1-3-21-18(20)15-12(2)19-17(24-15)16-13(9-10-23-16)11-22-14-7-5-4-6-8-14/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2494 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -5.55625	SlogP: 5.20212	Reactive groups: 0

Topological Properties
Globularity: 0.0116646	Sterimol/B1: 2.24413	Sterimol/B2: 2.37507	Sterimol/B3: 2.51522
Sterimol/B4: 10.917	Sterimol/L: 14.4899

Surface and Volume Properties
Accessible surface: 620.979	Positive charged surface: 346.004	Negative charged surface: 274.976	Volume: 328
Hydrophobic surface: 545.019	Hydrophilic surface: 75.96

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.