MMsINC Database Search


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MMsINC code: MMs02092239

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

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

InChI:

InChI=1/C9H10N2O2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5004 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -1.64937	SlogP: 0.808584	Reactive groups: 0

Topological Properties
Globularity: 0.121198	Sterimol/B1: 2.36101	Sterimol/B2: 2.55244	Sterimol/B3: 4.37326
Sterimol/B4: 4.8989	Sterimol/L: 12.4807

Surface and Volume Properties
Accessible surface: 396.217	Positive charged surface: 233.403	Negative charged surface: 162.814	Volume: 188.75
Hydrophobic surface: 260.982	Hydrophilic surface: 135.235

Pharmacophoric Properties
Hydrogen bond donors: 0	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.