MMsINC Database Search


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MMsINC code: MMs02968332

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C13H18N2O3S/c1-10-4-2-3-9-15(10)19(17,18)12-7-5-11(6-8-12)13(14)16/h5-8,10H,2-4,9H2,1H3,(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2785 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.63192	SlogP: 1.3486	Reactive groups: 0

Topological Properties
Globularity: 0.0890524	Sterimol/B1: 2.41473	Sterimol/B2: 3.63449	Sterimol/B3: 4.00091
Sterimol/B4: 6.1603	Sterimol/L: 14.5176

Surface and Volume Properties
Accessible surface: 477.622	Positive charged surface: 293.489	Negative charged surface: 184.133	Volume: 253.625
Hydrophobic surface: 311.205	Hydrophilic surface: 166.417

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.