MMsINC Database Search


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MMsINC code: MMs01297979

Type: Ionized
Formula: C₁₈H₁₁N₂O₂S-

SMILES:

s1c2c(nc1C)cc(cc2)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H12N2O2S/c1-10-19-16-8-11(6-7-17(16)23-10)15-9-13(18(21)22)12-4-2-3-5-14(12)20-15/h2-9H,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0241 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.27585	SlogP: 3.18342	Reactive groups: 0

Topological Properties
Globularity: 0.0183919	Sterimol/B1: 2.86621	Sterimol/B2: 3.23138	Sterimol/B3: 3.79608
Sterimol/B4: 6.77927	Sterimol/L: 16.29

Surface and Volume Properties
Accessible surface: 540.639	Positive charged surface: 251.313	Negative charged surface: 278.498	Volume: 288.5
Hydrophobic surface: 415.887	Hydrophilic surface: 124.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01297978
ENAMINE-ZINC03182044