MMsINC Database Search


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MMsINC code: MMs00429808

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NCC=C)C

InChI:

InChI=1/C16H16N2O3S/c1-3-10-17-16(19)11(2)18-13-8-4-6-12-7-5-9-14(15(12)13)22(18,20)21/h3-9,11H,1,10H2,2H3,(H,17,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3601 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.35069	SlogP: 2.0392	Reactive groups: 0

Topological Properties
Globularity: 0.0871859	Sterimol/B1: 2.15425	Sterimol/B2: 3.99742	Sterimol/B3: 5.67255
Sterimol/B4: 5.85137	Sterimol/L: 16.4125

Surface and Volume Properties
Accessible surface: 528.302	Positive charged surface: 270.805	Negative charged surface: 246.114	Volume: 284.625
Hydrophobic surface: 353.738	Hydrophilic surface: 174.564

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.