MMsINC Database Search


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MMsINC code: MMs03150308

Type: Neutral
Formula: C₁₁H₁₇NO₂S₂

SMILES:

S(=O)(=O)(N=S(CCC)C)c1ccc(cc1)C

InChI:

InChI=1/C11H17NO2S2/c1-4-9-15(3)12-16(13,14)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3634 kcal/mol

Physical Properties
Molecular Weight: 259.394 g/mol	logS: -3.50621	SlogP: 2.63052	Reactive groups: 0

Topological Properties
Globularity: 0.0768175	Sterimol/B1: 2.4329	Sterimol/B2: 2.97306	Sterimol/B3: 4.81261
Sterimol/B4: 6.0949	Sterimol/L: 15.8985

Surface and Volume Properties
Accessible surface: 488.894	Positive charged surface: 279.193	Negative charged surface: 209.7	Volume: 241.5
Hydrophobic surface: 397.664	Hydrophilic surface: 91.23

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