MMsINC Database Search


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MMsINC code: MMs00091293

Type: Neutral
Formula: C₁₂H₁₃NO₂S₂

SMILES:

S1CCN(C(=O)c2ccc(OCC)cc2)C1=S

InChI:

InChI=1/C12H13NO2S2/c1-2-15-10-5-3-9(4-6-10)11(14)13-7-8-17-12(13)16/h3-6H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.512 kcal/mol

Physical Properties
Molecular Weight: 267.373 g/mol	logS: -4.63988	SlogP: 2.5592	Reactive groups: 0

Topological Properties
Globularity: 0.0197378	Sterimol/B1: 2.4383	Sterimol/B2: 2.48913	Sterimol/B3: 3.52365
Sterimol/B4: 5.46029	Sterimol/L: 14.8077

Surface and Volume Properties
Accessible surface: 478.397	Positive charged surface: 262.218	Negative charged surface: 216.179	Volume: 239.25
Hydrophobic surface: 298.994	Hydrophilic surface: 179.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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.