MMsINC Database Search


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MMsINC code: MMs01453328

Type: Neutral
Formula: C₁₉H₁₅N₅O₄S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C19H15N5O4S2/c25-17(12-29-19-23-15-4-1-2-5-16(15)28-19)22-13-6-8-14(9-7-13)30(26,27)24-18-20-10-3-11-21-18/h1-11H,12H2,(H,22,25)(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3009 kcal/mol

Physical Properties
Molecular Weight: 441.492 g/mol	logS: -6.8009	SlogP: 3.1494	Reactive groups: 0

Topological Properties
Globularity: 0.0179712	Sterimol/B1: 3.13907	Sterimol/B2: 3.91628	Sterimol/B3: 4.8195
Sterimol/B4: 5.6985	Sterimol/L: 21.9538

Surface and Volume Properties
Accessible surface: 687.165	Positive charged surface: 385.226	Negative charged surface: 301.94	Volume: 369.125
Hydrophobic surface: 446.568	Hydrophilic surface: 240.597

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.