MMsINC Database Search


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MMsINC code: MMs01049063

Type: Neutral
Formula: C₁₇H₂₄N₂O₄S₂

SMILES:

S1c2c(NC(=O)C1CC)cc(S(=O)(=O)CCC(=O)NC(C)(C)C)cc2

InChI:

InChI=1/C17H24N2O4S2/c1-5-13-16(21)18-12-10-11(6-7-14(12)24-13)25(22,23)9-8-15(20)19-17(2,3)4/h6-7,10,13H,5,8-9H2,1-4H3,(H,18,21)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6852 kcal/mol

Physical Properties
Molecular Weight: 384.521 g/mol	logS: -4.463	SlogP: 2.5879	Reactive groups: 0

Topological Properties
Globularity: 0.0738881	Sterimol/B1: 2.40471	Sterimol/B2: 3.24203	Sterimol/B3: 5.52517
Sterimol/B4: 7.90555	Sterimol/L: 17.7504

Surface and Volume Properties
Accessible surface: 636.891	Positive charged surface: 379.13	Negative charged surface: 257.761	Volume: 347.625
Hydrophobic surface: 379.291	Hydrophilic surface: 257.6

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.