MMsINC Database Search


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MMsINC code: MMs02488931

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S1(=O)c2c(NC(=O)C1CC(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C16H14N2O3S/c19-15(17-11-6-2-1-3-7-11)10-14-16(20)18-12-8-4-5-9-13(12)22(14)21/h1-9,14H,10H2,(H,17,19)(H,18,20)/t14-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9638 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.90433	SlogP: 2.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0848217	Sterimol/B1: 3.63658	Sterimol/B2: 4.02121	Sterimol/B3: 4.37018
Sterimol/B4: 5.84153	Sterimol/L: 15.2089

Surface and Volume Properties
Accessible surface: 527.87	Positive charged surface: 287.22	Negative charged surface: 240.65	Volume: 279.5
Hydrophobic surface: 385.774	Hydrophilic surface: 142.096

Pharmacophoric Properties
Hydrogen bond donors: 2	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.