MMsINC Database Search


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MMsINC code: MMs02372771

Type: Neutral
Formula: C₁₄H₁₂N₂O₃S

SMILES:

Sc1ccccc1C(=O)NNC(=O)c1ccccc1O

InChI:

InChI=1/C14H12N2O3S/c17-11-7-3-1-5-9(11)13(18)15-16-14(19)10-6-2-4-8-12(10)20/h1-8,17,20H,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7876 kcal/mol

Physical Properties
Molecular Weight: 288.327 g/mol	logS: -4.23943	SlogP: 1.7557	Reactive groups: 0

Topological Properties
Globularity: 0.00334155	Sterimol/B1: 2.35134	Sterimol/B2: 2.42163	Sterimol/B3: 3.36394
Sterimol/B4: 5.82811	Sterimol/L: 16.4036

Surface and Volume Properties
Accessible surface: 507.647	Positive charged surface: 260.195	Negative charged surface: 247.453	Volume: 255.5
Hydrophobic surface: 343.931	Hydrophilic surface: 163.716

Pharmacophoric Properties
Hydrogen bond donors: 3	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.