MMsINC Database Search


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MMsINC code: MMs02270229

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(=O)(=O)(NCC1CCCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO3S/c1-11-6-8-13(9-7-11)19(17,18)15-10-12-4-2-3-5-14(12)16/h6-9,12,15H,2-5,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9049 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.73413	SlogP: 2.03262	Reactive groups: 0

Topological Properties
Globularity: 0.0678544	Sterimol/B1: 2.68546	Sterimol/B2: 3.00473	Sterimol/B3: 4.07658
Sterimol/B4: 6.62601	Sterimol/L: 15.6775

Surface and Volume Properties
Accessible surface: 506.944	Positive charged surface: 309.115	Negative charged surface: 197.829	Volume: 262.25
Hydrophobic surface: 406.563	Hydrophilic surface: 100.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.