MMsINC Database Search


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MMsINC code: MMs00276719

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(OC)c(C)c1C

InChI:

InChI=1/C15H18N2O3S/c1-10-6-5-9-16-15(10)17-21(18,19)14-8-7-13(20-4)11(2)12(14)3/h5-9H,1-4H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0901 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.63163	SlogP: 2.81626	Reactive groups: 0

Topological Properties
Globularity: 0.166428	Sterimol/B1: 3.23888	Sterimol/B2: 3.90335	Sterimol/B3: 5.47982
Sterimol/B4: 5.9725	Sterimol/L: 13.7404

Surface and Volume Properties
Accessible surface: 515.123	Positive charged surface: 331.828	Negative charged surface: 183.295	Volume: 282
Hydrophobic surface: 439.767	Hydrophilic surface: 75.356

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.