MMsINC Database Search


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MMsINC code: MMs02536074

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NC(=O)NCCCC)cc1)c1ccccc1

InChI:

InChI=1/C17H21N3O5S2/c1-2-3-13-18-17(21)20-27(24,25)16-11-9-14(10-12-16)19-26(22,23)15-7-5-4-6-8-15/h4-12,19H,2-3,13H2,1H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.1466 kcal/mol

Physical Properties
Molecular Weight: 411.503 g/mol	logS: -4.35732	SlogP: 2.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0534984	Sterimol/B1: 3.90921	Sterimol/B2: 4.01018	Sterimol/B3: 4.11614
Sterimol/B4: 6.95277	Sterimol/L: 19.7674

Surface and Volume Properties
Accessible surface: 661.358	Positive charged surface: 382.065	Negative charged surface: 279.293	Volume: 355.125
Hydrophobic surface: 435.534	Hydrophilic surface: 225.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.