MMsINC Database Search


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MMsINC code: MMs01286934

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)NC(=O)c1ccc(OC)cc1)=O

InChI:

InChI=1/C18H14N2O5S/c1-24-13-5-2-11(3-6-13)17(22)20-16(21)9-25-18(23)12-4-7-14-15(8-12)26-10-19-14/h2-8,10H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4605 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -4.82988	SlogP: 2.4183	Reactive groups: 0

Topological Properties
Globularity: 0.00242959	Sterimol/B1: 2.37543	Sterimol/B2: 2.37544	Sterimol/B3: 2.53572
Sterimol/B4: 5.79916	Sterimol/L: 22.7153

Surface and Volume Properties
Accessible surface: 621.307	Positive charged surface: 361.709	Negative charged surface: 259.598	Volume: 323
Hydrophobic surface: 442.969	Hydrophilic surface: 178.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.