MMsINC Database Search


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MMsINC code: MMs00925099

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

s1cccc1CNC(=O)c1n(c2c3c(oc2c1)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3657 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.85654	SlogP: 4.5416	Reactive groups: 0

Topological Properties
Globularity: 0.0214336	Sterimol/B1: 2.00736	Sterimol/B2: 3.31625	Sterimol/B3: 3.82663
Sterimol/B4: 7.2442	Sterimol/L: 17.454

Surface and Volume Properties
Accessible surface: 541.56	Positive charged surface: 295.173	Negative charged surface: 246.387	Volume: 285.75
Hydrophobic surface: 482.438	Hydrophilic surface: 59.122

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