MMsINC Database Search


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MMsINC code: MMs02024472

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H17N3O4S2/c22-27(23,15-3-4-16-17(10-15)25-9-8-24-16)20-7-5-14-12-26-18(21-14)13-2-1-6-19-11-13/h1-4,6,10-12,20H,5,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7334 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -3.7519	SlogP: 2.49727	Reactive groups: 0

Topological Properties
Globularity: 0.0681121	Sterimol/B1: 3.30754	Sterimol/B2: 3.63519	Sterimol/B3: 3.74482
Sterimol/B4: 8.39693	Sterimol/L: 14.3672

Surface and Volume Properties
Accessible surface: 641.268	Positive charged surface: 401.693	Negative charged surface: 239.575	Volume: 344.125
Hydrophobic surface: 510.461	Hydrophilic surface: 130.807

Pharmacophoric Properties
Hydrogen bond donors: 1	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.