MMsINC Database Search


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MMsINC code: MMs02936718

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCCNC1=NS(=O)(=O)c2c1cccc2

InChI:

InChI=1/C18H20N4O5S2/c1-22(2)29(26,27)14-9-7-13(8-10-14)18(23)20-12-11-19-17-15-5-3-4-6-16(15)28(24,25)21-17/h3-10H,11-12H2,1-2H3,(H,19,21)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4998 kcal/mol

Physical Properties
Molecular Weight: 436.513 g/mol	logS: -3.88126	SlogP: 0.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0212278	Sterimol/B1: 2.72908	Sterimol/B2: 3.11778	Sterimol/B3: 4.54525
Sterimol/B4: 6.61453	Sterimol/L: 21.7358

Surface and Volume Properties
Accessible surface: 689.833	Positive charged surface: 395.341	Negative charged surface: 294.492	Volume: 370.375
Hydrophobic surface: 475.395	Hydrophilic surface: 214.438

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.