MMsINC Database Search


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MMsINC code: MMs02650153

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(=O)(=O)(n1nc(cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9966 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.54919	SlogP: 1.73694	Reactive groups: 0

Topological Properties
Globularity: 0.125047	Sterimol/B1: 2.55306	Sterimol/B2: 3.10436	Sterimol/B3: 5.40509
Sterimol/B4: 5.43493	Sterimol/L: 13.6994

Surface and Volume Properties
Accessible surface: 447.392	Positive charged surface: 227.242	Negative charged surface: 220.15	Volume: 213.75
Hydrophobic surface: 358.927	Hydrophilic surface: 88.465

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.