MMsINC Database Search


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MMsINC code: MMs02663308

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6071 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.13861	SlogP: 1.9964	Reactive groups: 0

Topological Properties
Globularity: 0.122743	Sterimol/B1: 2.57103	Sterimol/B2: 4.37145	Sterimol/B3: 4.57906
Sterimol/B4: 5.18717	Sterimol/L: 12.4028

Surface and Volume Properties
Accessible surface: 425.872	Positive charged surface: 250.018	Negative charged surface: 170.464	Volume: 211.875
Hydrophobic surface: 312.348	Hydrophilic surface: 113.524

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.