MMsINC Database Search


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MMsINC code: MMs03548656

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3235 kcal/mol

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

Topological Properties
Globularity: 0.135396	Sterimol/B1: 3.3313	Sterimol/B2: 3.6535	Sterimol/B3: 4.52733
Sterimol/B4: 5.73969	Sterimol/L: 14.6627

Surface and Volume Properties
Accessible surface: 492.668	Positive charged surface: 330.254	Negative charged surface: 162.414	Volume: 292.875
Hydrophobic surface: 377.777	Hydrophilic surface: 114.891

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.