MMsINC Database Search


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MMsINC code: MMs01979255

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S(=O)(=O)(N1CCCc2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C15H16N2O2S/c16-13-7-9-14(10-8-13)20(18,19)17-11-3-5-12-4-1-2-6-15(12)17/h1-2,4,6-10H,3,5,11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5584 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -3.22882	SlogP: 2.41027	Reactive groups: 0

Topological Properties
Globularity: 0.112237	Sterimol/B1: 2.4222	Sterimol/B2: 3.12265	Sterimol/B3: 4.72574
Sterimol/B4: 7.27588	Sterimol/L: 13.2212

Surface and Volume Properties
Accessible surface: 481.555	Positive charged surface: 285.915	Negative charged surface: 195.64	Volume: 262.5
Hydrophobic surface: 366.887	Hydrophilic surface: 114.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.