MMsINC Database Search


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MMsINC code: MMs00075416

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C16H16N2O3S/c1-12(19)18-10-9-13-11-15(7-8-16(13)18)22(20,21)17-14-5-3-2-4-6-14/h2-8,11,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9712 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.33405	SlogP: 2.39637	Reactive groups: 0

Topological Properties
Globularity: 0.113076	Sterimol/B1: 3.07105	Sterimol/B2: 3.72509	Sterimol/B3: 4.0853
Sterimol/B4: 7.14927	Sterimol/L: 14.2474

Surface and Volume Properties
Accessible surface: 526.065	Positive charged surface: 309.038	Negative charged surface: 217.026	Volume: 285.75
Hydrophobic surface: 407	Hydrophilic surface: 119.065

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.