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MMsINC code: MMs02627565

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(CCC)C)cc1

InChI:

InChI=1/C12H18N2O3S/c1-3-4-9(2)12(15)14-10-5-7-11(8-6-10)18(13,16)17/h5-9H,3-4H2,1-2H3,(H,14,15)(H2,13,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5163 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -3.25492	SlogP: 1.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0471945	Sterimol/B1: 2.80617	Sterimol/B2: 3.05106	Sterimol/B3: 3.85747
Sterimol/B4: 5.05964	Sterimol/L: 16.9504

Surface and Volume Properties
Accessible surface: 505.039	Positive charged surface: 304.43	Negative charged surface: 200.609	Volume: 248.125
Hydrophobic surface: 299.933	Hydrophilic surface: 205.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02627566
PUBCHEM-ZINC00030896