MMsINC Database Search


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MMsINC code: MMs01028481

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S1N(C(C(=O)NC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C11H12N2O2S/c1-7(10(14)12-2)13-11(15)8-5-3-4-6-9(8)16-13/h3-7H,1-2H3,(H,12,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1023 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -3.20696	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.100084	Sterimol/B1: 2.23311	Sterimol/B2: 2.39795	Sterimol/B3: 4.73966
Sterimol/B4: 5.23091	Sterimol/L: 14.1664

Surface and Volume Properties
Accessible surface: 436.16	Positive charged surface: 264.713	Negative charged surface: 171.447	Volume: 215.25
Hydrophobic surface: 353.28	Hydrophilic surface: 82.88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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: no related molecules available.