MMsINC Database Search


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MMsINC code: MMs01335263

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)NS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H23N3O5S2/c1-4-21(5-2)28(25,26)17-12-8-15(9-13-17)19-18(22)20-27(23,24)16-10-6-14(3)7-11-16/h6-13H,4-5H2,1-3H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.60255 kcal/mol

Physical Properties
Molecular Weight: 425.53 g/mol	logS: -4.51704	SlogP: 2.53592	Reactive groups: 0

Topological Properties
Globularity: 0.0752092	Sterimol/B1: 2.86958	Sterimol/B2: 3.25761	Sterimol/B3: 5.82033
Sterimol/B4: 6.50847	Sterimol/L: 18.3013

Surface and Volume Properties
Accessible surface: 660.747	Positive charged surface: 374.563	Negative charged surface: 286.184	Volume: 372.75
Hydrophobic surface: 449.507	Hydrophilic surface: 211.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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.