MMsINC Database Search


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MMsINC code: MMs01248176

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(CCCOC)C1=O

InChI:

InChI=1/C16H16N2O3S/c1-21-8-4-7-18-15(19)14(22-16(18)20)9-11-10-17-13-6-3-2-5-12(11)13/h2-3,5-6,9-10,17H,4,7-8H2,1H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2938 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -3.61898	SlogP: 3.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0284932	Sterimol/B1: 2.47589	Sterimol/B2: 3.58552	Sterimol/B3: 4.41489
Sterimol/B4: 5.29254	Sterimol/L: 18.9225

Surface and Volume Properties
Accessible surface: 561.336	Positive charged surface: 334.95	Negative charged surface: 220.85	Volume: 291.375
Hydrophobic surface: 399.991	Hydrophilic surface: 161.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.