MMsINC Database Search


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MMsINC code: MMs02147071

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C16H20N2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)21(19,20)18-11-3-1-2-4-12-18/h5-10H,1-4,11-12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3465 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.85312	SlogP: 2.9867	Reactive groups: 0

Topological Properties
Globularity: 0.0815678	Sterimol/B1: 2.54604	Sterimol/B2: 3.35093	Sterimol/B3: 4.40918
Sterimol/B4: 7.20837	Sterimol/L: 15.1838

Surface and Volume Properties
Accessible surface: 499.124	Positive charged surface: 316.006	Negative charged surface: 173.921	Volume: 283.875
Hydrophobic surface: 407.464	Hydrophilic surface: 91.66

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.