MMsINC Database Search


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MMsINC code: MMs00363839

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)CCCC)c1ccc(N)cc1

InChI:

InChI=1/C11H16N2O3S/c1-2-3-4-11(14)13-17(15,16)10-7-5-9(12)6-8-10/h5-8H,2-4,12H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.18211 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -2.77051	SlogP: 1.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0853741	Sterimol/B1: 2.83047	Sterimol/B2: 3.33953	Sterimol/B3: 3.91644
Sterimol/B4: 6.91777	Sterimol/L: 14.1017

Surface and Volume Properties
Accessible surface: 483.486	Positive charged surface: 302.365	Negative charged surface: 181.12	Volume: 234.25
Hydrophobic surface: 297.361	Hydrophilic surface: 186.125

Pharmacophoric Properties
Hydrogen bond donors: 2	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.