MMsINC Database Search


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MMsINC code: MMs02056858

Type: Neutral
Formula: C₁₅H₁₉NO₄S

SMILES:

S(=O)(=O)(N1CCC2(Oc3c(cccc3)C(=O)C2)CC1)CC

InChI:

InChI=1/C15H19NO4S/c1-2-21(18,19)16-9-7-15(8-10-16)11-13(17)12-5-3-4-6-14(12)20-15/h3-6H,2,7-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5936 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -2.53456	SlogP: 1.8361	Reactive groups: 0

Topological Properties
Globularity: 0.103521	Sterimol/B1: 3.421	Sterimol/B2: 3.83539	Sterimol/B3: 3.87163
Sterimol/B4: 5.75846	Sterimol/L: 14.7017

Surface and Volume Properties
Accessible surface: 506.1	Positive charged surface: 307.182	Negative charged surface: 198.918	Volume: 277
Hydrophobic surface: 390.978	Hydrophilic surface: 115.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.