MMsINC Database Search


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MMsINC code: MMs01433164

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C12H14N2O3S/c1-4-9-13-12(15)10-5-7-11(8-6-10)18(16,17)14(2)3/h1,5-8H,9H2,2-3H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4559 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.36322	SlogP: 0.299908	Reactive groups: 0

Topological Properties
Globularity: 0.0555885	Sterimol/B1: 2.37386	Sterimol/B2: 2.7446	Sterimol/B3: 4.46064
Sterimol/B4: 6.17875	Sterimol/L: 15.1874

Surface and Volume Properties
Accessible surface: 495.664	Positive charged surface: 282.775	Negative charged surface: 212.888	Volume: 244.25
Hydrophobic surface: 367.166	Hydrophilic surface: 128.498

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.