MMsINC Database Search


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MMsINC code: MMs03077969

Type: Ionized
Formula: C₁₅H₁₂NO₃S-

SMILES:

s1cccc1C(N1Cc2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C15H13NO3S/c17-14(18)8-12(13-6-3-7-20-13)16-9-10-4-1-2-5-11(10)15(16)19/h1-7,12H,8-9H2,(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6859 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.2602	SlogP: 1.9471	Reactive groups: 0

Topological Properties
Globularity: 0.210637	Sterimol/B1: 3.29189	Sterimol/B2: 3.95471	Sterimol/B3: 4.44557
Sterimol/B4: 6.60717	Sterimol/L: 12.8503

Surface and Volume Properties
Accessible surface: 480.934	Positive charged surface: 229.646	Negative charged surface: 251.287	Volume: 259.625
Hydrophobic surface: 366.769	Hydrophilic surface: 114.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03077968
PUBCHEM-ZINC03855978