MMsINC Database Search


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MMsINC code: MMs01772054

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1nc2c(n1C(C)c1ccccc1)cccc2

InChI:

InChI=1/C15H14N2O3S/c1-11(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-15(17)21(18,19)20/h2-11H,1H3,(H,18,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2669 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.44551	SlogP: 2.4221	Reactive groups: 0

Topological Properties
Globularity: 0.204893	Sterimol/B1: 2.05991	Sterimol/B2: 2.09271	Sterimol/B3: 5.95361
Sterimol/B4: 7.61145	Sterimol/L: 13.3639

Surface and Volume Properties
Accessible surface: 480.867	Positive charged surface: 254.255	Negative charged surface: 226.612	Volume: 265
Hydrophobic surface: 345.05	Hydrophilic surface: 135.817

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01772055
IBS-ZINC01739997