MMsINC Database Search


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MMsINC code: MMs00074088

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O2S/c1-11-5-4-6-12(9-11)19-15(20)10-22-17(19)13-7-2-3-8-14(13)18-16(17)21/h2-9H,10H2,1H3,(H,18,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.267 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -5.27041	SlogP: 3.19142	Reactive groups: 0

Topological Properties
Globularity: 0.433355	Sterimol/B1: 3.00398	Sterimol/B2: 5.45443	Sterimol/B3: 5.54422
Sterimol/B4: 5.86494	Sterimol/L: 11.2306

Surface and Volume Properties
Accessible surface: 495.855	Positive charged surface: 275.952	Negative charged surface: 219.903	Volume: 282.125
Hydrophobic surface: 365.865	Hydrophilic surface: 129.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.