MMsINC Database Search


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MMsINC code: MMs02341668

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\C(C(C)C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O2S/c1-11(2)14(4,5)10-15-16-19(17,18)13-8-6-12(3)7-9-13/h6-11,16H,1-5H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3562 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -3.86177	SlogP: 2.94132	Reactive groups: 0

Topological Properties
Globularity: 0.131628	Sterimol/B1: 2.25125	Sterimol/B2: 3.45554	Sterimol/B3: 3.61705
Sterimol/B4: 7.79762	Sterimol/L: 13.6176

Surface and Volume Properties
Accessible surface: 517.139	Positive charged surface: 310.903	Negative charged surface: 206.236	Volume: 279.75
Hydrophobic surface: 361.209	Hydrophilic surface: 155.93

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.