MMsINC Database Search


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MMsINC code: MMs03544818

Type: Neutral
Formula: C₁₅H₂₅NO₃S

SMILES:

S(=O)(=O)(N(C(CC)C)C(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C15H25NO3S/c1-6-12(3)16(13(4)7-2)20(17,18)15-10-8-14(19-5)9-11-15/h8-13H,6-7H2,1-5H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5073 kcal/mol

Physical Properties
Molecular Weight: 299.435 g/mol	logS: -3.0612	SlogP: 3.2829	Reactive groups: 0

Topological Properties
Globularity: 0.125211	Sterimol/B1: 2.43558	Sterimol/B2: 3.04526	Sterimol/B3: 5.5026
Sterimol/B4: 6.26401	Sterimol/L: 14.7775

Surface and Volume Properties
Accessible surface: 489.486	Positive charged surface: 331.408	Negative charged surface: 158.077	Volume: 291.5
Hydrophobic surface: 377.549	Hydrophilic surface: 111.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.