MMsINC Database Search


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MMsINC code: MMs02058581

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)CCC

InChI:

InChI=1/C16H19NO3S2/c1-2-7-16(18)17-12-15(14-10-6-11-21-14)22(19,20)13-8-4-3-5-9-13/h3-6,8-11,15H,2,7,12H2,1H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0952 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -3.99706	SlogP: 3.2749	Reactive groups: 0

Topological Properties
Globularity: 0.0576325	Sterimol/B1: 3.66429	Sterimol/B2: 4.00219	Sterimol/B3: 4.44925
Sterimol/B4: 6.48105	Sterimol/L: 16.5018

Surface and Volume Properties
Accessible surface: 562.303	Positive charged surface: 326.215	Negative charged surface: 236.088	Volume: 309.75
Hydrophobic surface: 458.047	Hydrophilic surface: 104.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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.