MMsINC Database Search


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MMsINC code: MMs03615537

Type: Ionized
Formula: C₁₃H₁₂NO₃S-

SMILES:

s1cc(nc1CC(=O)[O-])-c1ccc(OCC)cc1

InChI:

InChI=1/C13H13NO3S/c1-2-17-10-5-3-9(4-6-10)11-8-18-12(14-11)7-13(15)16/h3-6,8H,2,7H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3559 kcal/mol

Physical Properties
Molecular Weight: 262.309 g/mol	logS: -3.15042	SlogP: 1.50117	Reactive groups: 0

Topological Properties
Globularity: 0.0211169	Sterimol/B1: 2.93686	Sterimol/B2: 3.35423	Sterimol/B3: 3.62283
Sterimol/B4: 4.98656	Sterimol/L: 16.2399

Surface and Volume Properties
Accessible surface: 496.732	Positive charged surface: 262.197	Negative charged surface: 234.535	Volume: 238.625
Hydrophobic surface: 373.456	Hydrophilic surface: 123.276

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:

MMs03615536
PUBCHEM-ZINC06207755