MMsINC Database Search


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MMsINC code: MMs03165082

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C)c(C)c(C)c1C

InChI:

InChI=1/C16H20N2O2S/c1-11-9-16(14(4)13(3)12(11)2)21(19,20)18-10-15-7-5-6-8-17-15/h5-9,18H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3327 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.46777	SlogP: 3.06018	Reactive groups: 0

Topological Properties
Globularity: 0.132195	Sterimol/B1: 2.3612	Sterimol/B2: 2.98416	Sterimol/B3: 5.87677
Sterimol/B4: 7.00158	Sterimol/L: 15.2216

Surface and Volume Properties
Accessible surface: 536.487	Positive charged surface: 320.324	Negative charged surface: 216.163	Volume: 291.5
Hydrophobic surface: 446.502	Hydrophilic surface: 89.985

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.