MMsINC Database Search


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MMsINC code: MMs00504363

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C15H16N2O3S/c16-15(18)14-6-3-9-17(14)21(19,20)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,14H,3,6,9H2,(H2,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5995 kcal/mol

Physical Properties
Molecular Weight: 304.37 g/mol	logS: -4.00726	SlogP: 1.4782	Reactive groups: 0

Topological Properties
Globularity: 0.124195	Sterimol/B1: 3.01052	Sterimol/B2: 3.90573	Sterimol/B3: 4.79545
Sterimol/B4: 5.04714	Sterimol/L: 13.6329

Surface and Volume Properties
Accessible surface: 507.858	Positive charged surface: 289.515	Negative charged surface: 207.272	Volume: 270.875
Hydrophobic surface: 373.97	Hydrophilic surface: 133.888

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.