MMsINC Database Search


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MMsINC code: MMs03136936

Type: Neutral
Formula: C₁₁H₁₇NO₂S₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3359 kcal/mol

Physical Properties
Molecular Weight: 259.394 g/mol	logS: -3.63165	SlogP: 2.62892	Reactive groups: 0

Topological Properties
Globularity: 0.0753845	Sterimol/B1: 3.29599	Sterimol/B2: 3.40614	Sterimol/B3: 3.57815
Sterimol/B4: 5.24355	Sterimol/L: 14.4582

Surface and Volume Properties
Accessible surface: 473.233	Positive charged surface: 258.941	Negative charged surface: 214.292	Volume: 239
Hydrophobic surface: 369.419	Hydrophilic surface: 103.814

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.