MMsINC Database Search


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MMsINC code: MMs01632048

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S1c2c(NC(=O)C1C)cc(cc2)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C18H16N2O3S/c1-10(21)12-4-3-5-14(8-12)19-18(23)13-6-7-16-15(9-13)20-17(22)11(2)24-16/h3-9,11H,1-2H3,(H,19,23)(H,20,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9796 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -5.36668	SlogP: 3.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0155856	Sterimol/B1: 2.80555	Sterimol/B2: 3.096	Sterimol/B3: 4.00219
Sterimol/B4: 4.87238	Sterimol/L: 18.3049

Surface and Volume Properties
Accessible surface: 576.591	Positive charged surface: 312.048	Negative charged surface: 264.543	Volume: 307.375
Hydrophobic surface: 383.671	Hydrophilic surface: 192.92

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.