MMsINC Database Search


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MMsINC code: MMs00603345

Type: Neutral
Formula: C₁₅H₁₁NO₃S

SMILES:

S(C(OCc1ccccc1)=O)c1oc2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8804 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -5.87006	SlogP: 4.5231	Reactive groups: 0

Topological Properties
Globularity: 0.0354655	Sterimol/B1: 3.61718	Sterimol/B2: 3.61811	Sterimol/B3: 3.91454
Sterimol/B4: 4.0815	Sterimol/L: 18.3256

Surface and Volume Properties
Accessible surface: 530.153	Positive charged surface: 267.805	Negative charged surface: 262.347	Volume: 258.125
Hydrophobic surface: 445.19	Hydrophilic surface: 84.963

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.