MMsINC Database Search


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MMsINC code: MMs00709225

Type: Neutral
Formula: C₂₂H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nnc(n1-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H17N5O3S/c28-20(24-15-9-10-18-19(12-15)30-14-29-18)13-31-22-26-25-21(17-8-4-5-11-23-17)27(22)16-6-2-1-3-7-16/h1-12H,13-14H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.373 kcal/mol

Physical Properties
Molecular Weight: 431.476 g/mol	logS: -6.67224	SlogP: 3.7888	Reactive groups: 0

Topological Properties
Globularity: 0.0205003	Sterimol/B1: 2.5064	Sterimol/B2: 3.40321	Sterimol/B3: 3.64555
Sterimol/B4: 8.80358	Sterimol/L: 22.0591

Surface and Volume Properties
Accessible surface: 691.995	Positive charged surface: 418.917	Negative charged surface: 273.079	Volume: 382.25
Hydrophobic surface: 525.517	Hydrophilic surface: 166.478

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.