MMsINC Database Search


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MMsINC code: MMs02399872

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(=O)(Cc1[n+]([O-])c(c2c(n1)cccc2)C)C

InChI:

InChI=1/C11H12N2O2S/c1-8-9-5-3-4-6-10(9)12-11(13(8)14)7-16(2)15/h3-6H,7H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0938 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.84713	SlogP: 1.32152	Reactive groups: 0

Topological Properties
Globularity: 0.0447681	Sterimol/B1: 2.13412	Sterimol/B2: 2.75747	Sterimol/B3: 3.35948
Sterimol/B4: 7.4122	Sterimol/L: 13.5119

Surface and Volume Properties
Accessible surface: 433.039	Positive charged surface: 248.121	Negative charged surface: 179.608	Volume: 213.375
Hydrophobic surface: 360.08	Hydrophilic surface: 72.959

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.