MMsINC Database Search


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MMsINC code: MMs02058691

Type: Neutral
Formula: C₁₆H₁₉NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)CC

InChI:

InChI=1/C16H19NO3S2/c1-3-16(18)17-11-15(14-5-4-10-21-14)22(19,20)13-8-6-12(2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7708 kcal/mol

Physical Properties
Molecular Weight: 337.464 g/mol	logS: -3.95576	SlogP: 3.19322	Reactive groups: 0

Topological Properties
Globularity: 0.062328	Sterimol/B1: 3.65803	Sterimol/B2: 3.69827	Sterimol/B3: 3.99169
Sterimol/B4: 7.19688	Sterimol/L: 16.4303

Surface and Volume Properties
Accessible surface: 562.86	Positive charged surface: 323.05	Negative charged surface: 239.81	Volume: 308.375
Hydrophobic surface: 459.269	Hydrophilic surface: 103.591

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.