MMsINC Database Search


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MMsINC code: MMs01676254

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCc1ccccc1)C

InChI:

InChI=1/C16H18N2O3S/c1-22(20,21)18-15-9-5-8-14(12-15)16(19)17-11-10-13-6-3-2-4-7-13/h2-9,12,18H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8103 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.19836	SlogP: 2.03057	Reactive groups: 0

Topological Properties
Globularity: 0.0488144	Sterimol/B1: 2.3823	Sterimol/B2: 2.53226	Sterimol/B3: 4.36906
Sterimol/B4: 6.13342	Sterimol/L: 18.7646

Surface and Volume Properties
Accessible surface: 571.783	Positive charged surface: 316.542	Negative charged surface: 255.241	Volume: 297
Hydrophobic surface: 437.254	Hydrophilic surface: 134.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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.