MMsINC Database Search


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MMsINC code: MMs00509442

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(N)cc1

InChI:

InChI=1/C10H16N2O2S/c1-3-8(2)12-15(13,14)10-6-4-9(11)5-7-10/h4-8,12H,3,11H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.0951 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -1.79993	SlogP: 1.3456	Reactive groups: 0

Topological Properties
Globularity: 0.212657	Sterimol/B1: 2.53478	Sterimol/B2: 3.68373	Sterimol/B3: 4.20828
Sterimol/B4: 6.74596	Sterimol/L: 12.1394

Surface and Volume Properties
Accessible surface: 420.959	Positive charged surface: 262.046	Negative charged surface: 158.913	Volume: 215.5
Hydrophobic surface: 245.613	Hydrophilic surface: 175.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.