MMsINC Database Search


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MMsINC code: MMs00548083

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C14H16N2O2S/c1-11(12-5-3-2-4-6-12)16-19(17,18)14-9-7-13(15)8-10-14/h2-11,16H,15H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3718 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -3.03885	SlogP: 2.4038	Reactive groups: 0

Topological Properties
Globularity: 0.203992	Sterimol/B1: 2.41181	Sterimol/B2: 2.99066	Sterimol/B3: 5.23305
Sterimol/B4: 6.89249	Sterimol/L: 12.5037

Surface and Volume Properties
Accessible surface: 492.998	Positive charged surface: 272.653	Negative charged surface: 220.345	Volume: 259.25
Hydrophobic surface: 342.135	Hydrophilic surface: 150.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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.