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MMsINC code: MMs01675972

Type: Neutral
Formula: C₁₇H₁₇N₅O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N)ccc1)c1nc(cn1N)-c1ccccc1

InChI:

InChI=1/C17H17N5O3S2/c18-22-10-15(12-5-2-1-3-6-12)21-17(22)26-11-16(23)20-13-7-4-8-14(9-13)27(19,24)25/h1-10H,11,18H2,(H,20,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6205 kcal/mol

Physical Properties
Molecular Weight: 403.487 g/mol	logS: -6.21039	SlogP: 1.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0140798	Sterimol/B1: 2.50864	Sterimol/B2: 2.61799	Sterimol/B3: 3.90046
Sterimol/B4: 9.00722	Sterimol/L: 19.7672

Surface and Volume Properties
Accessible surface: 663.198	Positive charged surface: 354.424	Negative charged surface: 308.773	Volume: 345.5
Hydrophobic surface: 363.119	Hydrophilic surface: 300.079

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01675973
ENAMINE-ZINC06567007