MMsINC Database Search


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MMsINC code: MMs00104167

Type: Neutral
Formula: C₁₄H₁₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)CC

InChI:

InChI=1/C14H16N2O2S/c1-2-19(17,18)16-14-5-3-12(4-6-14)11-13-7-9-15-10-8-13/h3-10,16H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3024 kcal/mol

Physical Properties
Molecular Weight: 276.36 g/mol	logS: -2.40831	SlogP: 2.43397	Reactive groups: 0

Topological Properties
Globularity: 0.0816201	Sterimol/B1: 2.96622	Sterimol/B2: 3.20428	Sterimol/B3: 4.4852
Sterimol/B4: 4.61079	Sterimol/L: 15.3676

Surface and Volume Properties
Accessible surface: 504.189	Positive charged surface: 327.292	Negative charged surface: 176.898	Volume: 260.125
Hydrophobic surface: 379.597	Hydrophilic surface: 124.592

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.