MMsINC Database Search


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MMsINC code: MMs01292277

Type: Neutral
Formula: C₁₂H₁₆NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c(N(C)C(C)C2(C)C)cc1

InChI:

InChI=1/C12H17NO3S/c1-8-12(2,3)10-7-9(17(14,15)16)5-6-11(10)13(8)4/h5-8H,1-4H3,(H,14,15,16)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1915 kcal/mol

Physical Properties
Molecular Weight: 254.33 g/mol	logS: -2.3485	SlogP: 1.7066	Reactive groups: 0

Topological Properties
Globularity: 0.189798	Sterimol/B1: 2.31513	Sterimol/B2: 4.47122	Sterimol/B3: 4.70214
Sterimol/B4: 5.21572	Sterimol/L: 11.7302

Surface and Volume Properties
Accessible surface: 444.529	Positive charged surface: 249.163	Negative charged surface: 195.366	Volume: 232.875
Hydrophobic surface: 283.89	Hydrophilic surface: 160.639

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

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

MMs01292278
ENAMINE-ZINC03164978