MMsINC Database Search


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MMsINC code: MMs02488930

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0108 kcal/mol

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

Topological Properties
Globularity: 0.0969885	Sterimol/B1: 3.66999	Sterimol/B2: 4.15861	Sterimol/B3: 4.46452
Sterimol/B4: 6.17991	Sterimol/L: 14.8313

Surface and Volume Properties
Accessible surface: 523.827	Positive charged surface: 283.625	Negative charged surface: 240.202	Volume: 278.625
Hydrophobic surface: 380.859	Hydrophilic surface: 142.968

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.