MMsINC Database Search


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MMsINC code: MMs01231122

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C12H18N2O3S/c1-9(2)13-12(15)10-5-7-11(8-6-10)18(16,17)14(3)4/h5-9H,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5882 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.09899	SlogP: 1.0751	Reactive groups: 0

Topological Properties
Globularity: 0.0759803	Sterimol/B1: 2.7168	Sterimol/B2: 3.12596	Sterimol/B3: 4.04939
Sterimol/B4: 5.23709	Sterimol/L: 15.0843

Surface and Volume Properties
Accessible surface: 502.764	Positive charged surface: 330.944	Negative charged surface: 171.82	Volume: 255.875
Hydrophobic surface: 366.933	Hydrophilic surface: 135.831

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.