MMsINC Database Search


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MMsINC code: MMs00290724

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)c1c(cc(cc1C)C)C

InChI:

InChI=1/C15H21NO4S/c1-10-7-11(2)14(12(3)8-10)21(19,20)16-6-4-5-13(9-16)15(17)18/h7-8,13H,4-6,9H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7907 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.398	SlogP: 2.09716	Reactive groups: 0

Topological Properties
Globularity: 0.244557	Sterimol/B1: 2.49769	Sterimol/B2: 3.11826	Sterimol/B3: 5.93759
Sterimol/B4: 6.12312	Sterimol/L: 12.8212

Surface and Volume Properties
Accessible surface: 500.234	Positive charged surface: 313.577	Negative charged surface: 186.657	Volume: 282.625
Hydrophobic surface: 365.678	Hydrophilic surface: 134.556

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

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

MMs00290725
ASINEX-ZINC03865031