MMsINC Database Search


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MMsINC code: MMs02099827

Type: Ionized
Formula: C₁₅H₁₀NO₃S-

SMILES:

s1c2ncccc2c(OCc2ccccc2)c1C(=O)[O-]

InChI:

InChI=1/C15H11NO3S/c17-15(18)13-12(11-7-4-8-16-14(11)20-13)19-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1408 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.59272	SlogP: 2.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0212324	Sterimol/B1: 2.57398	Sterimol/B2: 3.23309	Sterimol/B3: 3.76514
Sterimol/B4: 6.68423	Sterimol/L: 14.7917

Surface and Volume Properties
Accessible surface: 478.925	Positive charged surface: 223.48	Negative charged surface: 250.713	Volume: 252.125
Hydrophobic surface: 370.337	Hydrophilic surface: 108.588

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:

MMs02099826
KEYORGANICS-ZINC01391290