MMsINC Database Search


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MMsINC code: MMs02524177

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S₃

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C17H17N5O3S3/c1-11-9-12(2)20-17(19-11)27-10-15(23)21-13-3-5-14(6-4-13)28(24,25)22-16-18-7-8-26-16/h3-9H,10H2,1-2H3,(H,18,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4043 kcal/mol

Physical Properties
Molecular Weight: 435.553 g/mol	logS: -5.6673	SlogP: 3.08154	Reactive groups: 0

Topological Properties
Globularity: 0.0212773	Sterimol/B1: 2.33422	Sterimol/B2: 3.53763	Sterimol/B3: 3.64352
Sterimol/B4: 7.88898	Sterimol/L: 20.5076

Surface and Volume Properties
Accessible surface: 683.903	Positive charged surface: 387.092	Negative charged surface: 296.811	Volume: 365.125
Hydrophobic surface: 465.164	Hydrophilic surface: 218.739

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.