MMsINC Database Search


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MMsINC code: MMs00091291

Type: Neutral
Formula: C₁₁H₁₁NO₂S₂

SMILES:

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

InChI:

InChI=1/C11H11NO2S2/c1-14-9-4-2-8(3-5-9)10(13)12-6-7-16-11(12)15/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.486 kcal/mol

Physical Properties
Molecular Weight: 253.346 g/mol	logS: -4.31267	SlogP: 2.1691	Reactive groups: 0

Topological Properties
Globularity: 0.0220948	Sterimol/B1: 2.4584	Sterimol/B2: 2.46476	Sterimol/B3: 2.89522
Sterimol/B4: 5.79545	Sterimol/L: 13.7222

Surface and Volume Properties
Accessible surface: 441.447	Positive charged surface: 246.565	Negative charged surface: 194.881	Volume: 218.75
Hydrophobic surface: 283.08	Hydrophilic surface: 158.367

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.