MMsINC Database Search


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MMsINC code: MMs03245887

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S(C(N(N=O)C(C)(C)C)C(O)c1ccccc1)C

InChI:

InChI=1/C13H20N2O2S/c1-13(2,3)15(14-17)12(18-4)11(16)10-8-6-5-7-9-10/h5-9,11-12,16H,1-4H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.986 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -3.21043	SlogP: 3.2865	Reactive groups: 0

Topological Properties
Globularity: 0.131813	Sterimol/B1: 2.00253	Sterimol/B2: 3.99049	Sterimol/B3: 5.37877
Sterimol/B4: 5.62939	Sterimol/L: 13.4216

Surface and Volume Properties
Accessible surface: 462.621	Positive charged surface: 253.409	Negative charged surface: 209.212	Volume: 262
Hydrophobic surface: 365.082	Hydrophilic surface: 97.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.