MMsINC Database Search


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MMsINC code: MMs00134094

Type: Neutral
Formula: C₁₅H₁₄N₂O₃S

SMILES:

s1c2nc3c(cc(OCC)cc3)cc2c(N)c1C(OC)=O

InChI:

InChI=1/C15H14N2O3S/c1-3-20-9-4-5-11-8(6-9)7-10-12(16)13(15(18)19-2)21-14(10)17-11/h4-7H,3,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3756 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -4.87147	SlogP: 3.217	Reactive groups: 0

Topological Properties
Globularity: 0.00605264	Sterimol/B1: 2.37532	Sterimol/B2: 2.3765	Sterimol/B3: 3.31591
Sterimol/B4: 5.2727	Sterimol/L: 18.8661

Surface and Volume Properties
Accessible surface: 529.173	Positive charged surface: 329.404	Negative charged surface: 188.698	Volume: 273
Hydrophobic surface: 387.283	Hydrophilic surface: 141.89

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.