MMsINC Database Search


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MMsINC code: MMs03143774

Type: Neutral
Formula: C₁₂H₁₁NO₃S₂

SMILES:

s1c2c(S(=O)CCNC2=O)c2cc(OC)ccc12

InChI:

InChI=1/C12H11NO3S2/c1-16-7-2-3-9-8(6-7)11-10(17-9)12(14)13-4-5-18(11)15/h2-3,6H,4-5H2,1H3,(H,13,14)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.574 kcal/mol

Physical Properties
Molecular Weight: 281.356 g/mol	logS: -3.67375	SlogP: 1.7609	Reactive groups: 0

Topological Properties
Globularity: 0.0614275	Sterimol/B1: 3.00976	Sterimol/B2: 3.19529	Sterimol/B3: 3.8011
Sterimol/B4: 5.75996	Sterimol/L: 13.2598

Surface and Volume Properties
Accessible surface: 448.21	Positive charged surface: 280.713	Negative charged surface: 162.397	Volume: 232.5
Hydrophobic surface: 328.397	Hydrophilic surface: 119.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.