MMsINC Database Search


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MMsINC code: MMs03189762

Type: Neutral
Formula: C₁₁H₁₇NO₂S₂

SMILES:

S(=O)(=O)(CCSCCc1ccncc1)CC

InChI:

InChI=1/C11H17NO2S2/c1-2-16(13,14)10-9-15-8-5-11-3-6-12-7-4-11/h3-4,6-7H,2,5,8-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0035 kcal/mol

Physical Properties
Molecular Weight: 259.394 g/mol	logS: -1.59203	SlogP: 1.79197	Reactive groups: 0

Topological Properties
Globularity: 0.0429113	Sterimol/B1: 2.61623	Sterimol/B2: 3.62036	Sterimol/B3: 3.62473
Sterimol/B4: 3.96547	Sterimol/L: 17.2675

Surface and Volume Properties
Accessible surface: 505.141	Positive charged surface: 332.981	Negative charged surface: 172.16	Volume: 244.5
Hydrophobic surface: 376.714	Hydrophilic surface: 128.427

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.