MMsINC Database Search


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MMsINC code: MMs00850379

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC(CC)C)c1c2ncccc2ccc1

InChI:

InChI=1/C13H16N2O2S/c1-3-10(2)15-18(16,17)12-8-4-6-11-7-5-9-14-13(11)12/h4-10,15H,3H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8121 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.66759	SlogP: 2.3116	Reactive groups: 0

Topological Properties
Globularity: 0.122443	Sterimol/B1: 3.45106	Sterimol/B2: 4.35776	Sterimol/B3: 5.14102
Sterimol/B4: 5.18219	Sterimol/L: 12.7956

Surface and Volume Properties
Accessible surface: 445.807	Positive charged surface: 258.813	Negative charged surface: 183.168	Volume: 243.875
Hydrophobic surface: 333.608	Hydrophilic surface: 112.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.