MMsINC Database Search


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MMsINC code: MMs00140607

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

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

InChI:

InChI=1/C16H20N2O3S/c1-11-9-15(12(2)13(3)16(11)21-4)22(19,20)18-10-14-7-5-6-8-17-14/h5-9,18H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.428 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.41733	SlogP: 2.76036	Reactive groups: 0

Topological Properties
Globularity: 0.174504	Sterimol/B1: 2.43577	Sterimol/B2: 3.40431	Sterimol/B3: 5.88232
Sterimol/B4: 6.9005	Sterimol/L: 15.2208

Surface and Volume Properties
Accessible surface: 553.834	Positive charged surface: 354.941	Negative charged surface: 198.893	Volume: 302.875
Hydrophobic surface: 456.321	Hydrophilic surface: 97.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.