MMsINC Database Search


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MMsINC code: MMs00961148

Type: Neutral
Formula: C₁₈H₁₂N₂O₃S

SMILES:

s1c-2c(cc1C(=O)Nc1cccnc1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C18H12N2O3S/c1-10-4-5-14-12(7-10)16-13(18(22)23-14)8-15(24-16)17(21)20-11-3-2-6-19-9-11/h2-9H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.023 kcal/mol

Physical Properties
Molecular Weight: 336.371 g/mol	logS: -5.6528	SlogP: 3.90342	Reactive groups: 0

Topological Properties
Globularity: 0.0114996	Sterimol/B1: 2.04596	Sterimol/B2: 2.30746	Sterimol/B3: 3.15903
Sterimol/B4: 8.40941	Sterimol/L: 17.8492

Surface and Volume Properties
Accessible surface: 554.354	Positive charged surface: 305.999	Negative charged surface: 248.355	Volume: 297.5
Hydrophobic surface: 434.95	Hydrophilic surface: 119.404

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.