MMsINC Database Search


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MMsINC code: MMs01647939

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S₃

SMILES:

S1CCSCC1C(=O)Nc1cc(S(=O)(=O)N(CC)CC)c(cc1)C

InChI:

InChI=1/C16H24N2O3S3/c1-4-18(5-2)24(20,21)15-10-13(7-6-12(15)3)17-16(19)14-11-22-8-9-23-14/h6-7,10,14H,4-5,8-9,11H2,1-3H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2162 kcal/mol

Physical Properties
Molecular Weight: 388.577 g/mol	logS: -4.44802	SlogP: 2.81262	Reactive groups: 0

Topological Properties
Globularity: 0.0994864	Sterimol/B1: 2.53154	Sterimol/B2: 3.14674	Sterimol/B3: 5.90898
Sterimol/B4: 7.57077	Sterimol/L: 16.0746

Surface and Volume Properties
Accessible surface: 616.752	Positive charged surface: 384.669	Negative charged surface: 232.083	Volume: 349.125
Hydrophobic surface: 422.107	Hydrophilic surface: 194.645

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.