MMsINC Database Search


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MMsINC code: MMs03175011

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S₃

SMILES:

s1cccc1CN(C(=S)NCC=C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C13H18N2O2S3/c1-2-6-14-13(18)15(9-12-4-3-7-19-12)11-5-8-20(16,17)10-11/h2-4,7,11H,1,5-6,8-10H2,(H,14,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3544 kcal/mol

Physical Properties
Molecular Weight: 330.497 g/mol	logS: -3.4845	SlogP: 2.0641	Reactive groups: 0

Topological Properties
Globularity: 0.225577	Sterimol/B1: 2.35859	Sterimol/B2: 3.20301	Sterimol/B3: 5.51842
Sterimol/B4: 7.85612	Sterimol/L: 12.918

Surface and Volume Properties
Accessible surface: 518.3	Positive charged surface: 262.921	Negative charged surface: 255.38	Volume: 292.5
Hydrophobic surface: 354.702	Hydrophilic surface: 163.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.