MMsINC Database Search


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MMsINC code: MMs02776354

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(NC(=O)C(Oc2cccc(C)c2C)C)CC1

InChI:

InChI=1/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7182 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -3.03121	SlogP: 1.37404	Reactive groups: 0

Topological Properties
Globularity: 0.0593015	Sterimol/B1: 3.12728	Sterimol/B2: 3.31107	Sterimol/B3: 4.33292
Sterimol/B4: 5.64607	Sterimol/L: 16.6276

Surface and Volume Properties
Accessible surface: 545.478	Positive charged surface: 320.428	Negative charged surface: 225.05	Volume: 290.5
Hydrophobic surface: 414.393	Hydrophilic surface: 131.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.