MMsINC Database Search


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MMsINC code: MMs00829345

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C13H20N2O3S/c1-4-5-10(2)15-19(17,18)13-8-6-12(7-9-13)14-11(3)16/h6-10,15H,4-5H2,1-3H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3698 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.80372	SlogP: 2.1119	Reactive groups: 0

Topological Properties
Globularity: 0.117152	Sterimol/B1: 2.00778	Sterimol/B2: 3.99357	Sterimol/B3: 3.9947
Sterimol/B4: 8.27375	Sterimol/L: 14.9005

Surface and Volume Properties
Accessible surface: 514.635	Positive charged surface: 317.277	Negative charged surface: 197.358	Volume: 269.625
Hydrophobic surface: 343.687	Hydrophilic surface: 170.948

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: no related molecules available.