MMsINC Database Search


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MMsINC code: MMs01922955

Type: Neutral
Formula: C₁₇H₁₅N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nnc(n1C)-c1ncccc1

InChI:

InChI=1/C17H15N5O3S/c1-22-16(12-4-2-3-7-18-12)20-21-17(22)26-9-15(23)19-11-5-6-13-14(8-11)25-10-24-13/h2-8H,9-10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5499 kcal/mol

Physical Properties
Molecular Weight: 369.405 g/mol	logS: -4.84838	SlogP: 2.6958	Reactive groups: 0

Topological Properties
Globularity: 0.00809759	Sterimol/B1: 1.99388	Sterimol/B2: 2.41219	Sterimol/B3: 3.04321
Sterimol/B4: 5.98488	Sterimol/L: 22.1153

Surface and Volume Properties
Accessible surface: 618.935	Positive charged surface: 407.055	Negative charged surface: 211.881	Volume: 324.625
Hydrophobic surface: 439.668	Hydrophilic surface: 179.267

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.