MMsINC Database Search


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MMsINC code: MMs02492957

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

[SH](=O)(=O)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NO2S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)16(14)15/h3-8,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.923 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.94219	SlogP: 1.8761	Reactive groups: 0

Topological Properties
Globularity: 0.097449	Sterimol/B1: 2.38473	Sterimol/B2: 4.76674	Sterimol/B3: 4.79207
Sterimol/B4: 5.11466	Sterimol/L: 12.2473

Surface and Volume Properties
Accessible surface: 422.163	Positive charged surface: 247.577	Negative charged surface: 165.644	Volume: 215.875
Hydrophobic surface: 340.672	Hydrophilic surface: 81.491

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

MMs02492958
NCID-ZINC05741681