MMsINC Database Search


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MMsINC code: MMs02932864

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

S(=O)(=O)(NCC=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H13NO2S/c1-2-9-14-17(15,16)13-8-7-11-5-3-4-6-12(11)10-13/h2-8,10,14H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0081 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.59697	SlogP: 2.3041	Reactive groups: 0

Topological Properties
Globularity: 0.13746	Sterimol/B1: 2.097	Sterimol/B2: 2.27063	Sterimol/B3: 5.69927
Sterimol/B4: 6.6551	Sterimol/L: 13.3795

Surface and Volume Properties
Accessible surface: 460.203	Positive charged surface: 229.711	Negative charged surface: 221.655	Volume: 230.75
Hydrophobic surface: 319.097	Hydrophilic surface: 141.106

Pharmacophoric Properties
Hydrogen bond donors: 1	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.