MMsINC Database Search


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MMsINC code: MMs02867234

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S(Oc1c2nc(ccc2ccc1)C)(=O)(=O)C

InChI:

InChI=1/C11H11NO3S/c1-8-6-7-9-4-3-5-10(11(9)12-8)15-16(2,13)14/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1645 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -2.56028	SlogP: 1.88162	Reactive groups: 0

Topological Properties
Globularity: 0.0902869	Sterimol/B1: 2.50203	Sterimol/B2: 3.52228	Sterimol/B3: 5.00482
Sterimol/B4: 5.50763	Sterimol/L: 10.6285

Surface and Volume Properties
Accessible surface: 405.367	Positive charged surface: 200.759	Negative charged surface: 199.426	Volume: 206.375
Hydrophobic surface: 316.406	Hydrophilic surface: 88.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.