MMsINC Database Search


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MMsINC code: MMs00411891

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1068 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.26204	SlogP: 1.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0578229	Sterimol/B1: 2.8453	Sterimol/B2: 3.14533	Sterimol/B3: 4.31499
Sterimol/B4: 6.48568	Sterimol/L: 15.4913

Surface and Volume Properties
Accessible surface: 496.545	Positive charged surface: 318.416	Negative charged surface: 178.129	Volume: 258.5
Hydrophobic surface: 393.025	Hydrophilic surface: 103.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.