MMsINC Database Search


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MMsINC code: MMs02858879

Type: Neutral
Formula: C₁₁H₁₅NO₂S₂

SMILES:

S(Cc1ccccc1)CSCC(N)C(O)=O

InChI:

InChI=1/C11H15NO2S2/c12-10(11(13)14)7-16-8-15-6-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4299 kcal/mol

Physical Properties
Molecular Weight: 257.378 g/mol	logS: -2.7349	SlogP: 2.2888	Reactive groups: 0

Topological Properties
Globularity: 0.0500254	Sterimol/B1: 2.97769	Sterimol/B2: 3.04294	Sterimol/B3: 3.26996
Sterimol/B4: 6.08349	Sterimol/L: 14.894

Surface and Volume Properties
Accessible surface: 495.474	Positive charged surface: 295.013	Negative charged surface: 200.461	Volume: 241.75
Hydrophobic surface: 282.386	Hydrophilic surface: 213.088

Pharmacophoric Properties
Hydrogen bond donors: 3	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.