MMsINC Database Search


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MMsINC code: MMs00499938

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C14H18N2O3S/c17-14-9-12(10-15-14)11-3-5-13(6-4-11)20(18,19)16-7-1-2-8-16/h3-6,12H,1-2,7-10H2,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4021 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -1.96374	SlogP: 1.0746	Reactive groups: 0

Topological Properties
Globularity: 0.110058	Sterimol/B1: 2.43677	Sterimol/B2: 3.33427	Sterimol/B3: 5.28146
Sterimol/B4: 5.63054	Sterimol/L: 14.6853

Surface and Volume Properties
Accessible surface: 510.986	Positive charged surface: 339.501	Negative charged surface: 171.485	Volume: 266.625
Hydrophobic surface: 365.984	Hydrophilic surface: 145.002

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.