MMsINC Database Search


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MMsINC code: MMs01356597

Type: Neutral
Formula: C₂₀H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NC(=S)N(C)c2ccc(O)cc2)c(cc1)C

InChI:

InChI=1/C20H23N3O5S2/c1-14-3-8-17(30(26,27)23-9-11-28-12-10-23)13-18(14)19(25)21-20(29)22(2)15-4-6-16(24)7-5-15/h3-8,13,24H,9-12H2,1-2H3,(H,21,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.793 kcal/mol

Physical Properties
Molecular Weight: 449.552 g/mol	logS: -5.26632	SlogP: 1.87262	Reactive groups: 0

Topological Properties
Globularity: 0.04112	Sterimol/B1: 2.14031	Sterimol/B2: 2.37713	Sterimol/B3: 4.87743
Sterimol/B4: 10.1478	Sterimol/L: 19.2688

Surface and Volume Properties
Accessible surface: 678.201	Positive charged surface: 432.812	Negative charged surface: 245.389	Volume: 394.125
Hydrophobic surface: 495.823	Hydrophilic surface: 182.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.