MMsINC Database Search


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MMsINC code: MMs01040884

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S1Cc2c(onc2C(=O)NCC2OCCC2)-c2c1cccc2

InChI:

InChI=1/C16H16N2O3S/c19-16(17-8-10-4-3-7-20-10)14-12-9-22-13-6-2-1-5-11(13)15(12)21-18-14/h1-2,5-6,10H,3-4,7-9H2,(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6057 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.56428	SlogP: 3.1225	Reactive groups: 0

Topological Properties
Globularity: 0.0195162	Sterimol/B1: 2.51385	Sterimol/B2: 2.96409	Sterimol/B3: 3.2059
Sterimol/B4: 6.02338	Sterimol/L: 18.4383

Surface and Volume Properties
Accessible surface: 547.604	Positive charged surface: 346.708	Negative charged surface: 200.896	Volume: 286.25
Hydrophobic surface: 419.316	Hydrophilic surface: 128.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.