MMsINC Database Search


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MMsINC code: MMs00915191

Type: Neutral
Formula: C₁₄H₁₀N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(N)cc1)C(O)=O

InChI:

InChI=1/C14H10N2O2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5975 kcal/mol

Physical Properties
Molecular Weight: 270.312 g/mol	logS: -4.44593	SlogP: 3.2437	Reactive groups: 0

Topological Properties
Globularity: 1.76333e-07	Sterimol/B1: 2.17906	Sterimol/B2: 2.19094	Sterimol/B3: 2.99386
Sterimol/B4: 4.97705	Sterimol/L: 16.9695

Surface and Volume Properties
Accessible surface: 477.817	Positive charged surface: 260.179	Negative charged surface: 217.637	Volume: 239.875
Hydrophobic surface: 294.193	Hydrophilic surface: 183.624

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

MMs00915192
CHEMDIV-ZINC03656652