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MMsINC code: MMs01409003

Type: Neutral
Formula: C₂₀H₁₇N₅O₃S

SMILES:

S(CC(=O)Nc1cc2OCOc2cc1)c1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C20H17N5O3S/c1-2-25-14-6-4-3-5-13(14)18-19(25)22-20(24-23-18)29-10-17(26)21-12-7-8-15-16(9-12)28-11-27-15/h3-9H,2,10-11H2,1H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.582 kcal/mol

Physical Properties
Molecular Weight: 407.454 g/mol	logS: -6.94633	SlogP: 3.7253	Reactive groups: 0

Topological Properties
Globularity: 0.00955592	Sterimol/B1: 2.12121	Sterimol/B2: 2.50482	Sterimol/B3: 3.36563
Sterimol/B4: 8.06751	Sterimol/L: 22.2846

Surface and Volume Properties
Accessible surface: 668.631	Positive charged surface: 400.032	Negative charged surface: 263.665	Volume: 357.375
Hydrophobic surface: 452.559	Hydrophilic surface: 216.072

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.