MMsINC Database Search


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MMsINC code: MMs01359702

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccccc1

InChI:

InChI=1/C15H14N2O3S/c1-2-21(18,19)12-8-9-14-13(10-12)17-15(20-14)16-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5941 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.70485	SlogP: 3.365	Reactive groups: 0

Topological Properties
Globularity: 0.0330272	Sterimol/B1: 2.48886	Sterimol/B2: 3.76298	Sterimol/B3: 4.01328
Sterimol/B4: 4.41464	Sterimol/L: 17.3529

Surface and Volume Properties
Accessible surface: 529.757	Positive charged surface: 292.312	Negative charged surface: 237.445	Volume: 270.5
Hydrophobic surface: 385.288	Hydrophilic surface: 144.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.