MMsINC Database Search


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MMsINC code: MMs00214414

Type: Neutral
Formula: C₂₀H₂₃N₅O₃S

SMILES:

S(CC(=O)N1CCOCC1)c1nnc(n1CC)COc1c2ncccc2ccc1

InChI:

InChI=1/C20H23N5O3S/c1-2-25-17(13-28-16-7-3-5-15-6-4-8-21-19(15)16)22-23-20(25)29-14-18(26)24-9-11-27-12-10-24/h3-8H,2,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.315 kcal/mol

Physical Properties
Molecular Weight: 413.502 g/mol	logS: -4.42444	SlogP: 2.9089	Reactive groups: 0

Topological Properties
Globularity: 0.0505216	Sterimol/B1: 2.06007	Sterimol/B2: 2.64223	Sterimol/B3: 5.37142
Sterimol/B4: 8.63448	Sterimol/L: 21.1141

Surface and Volume Properties
Accessible surface: 700.089	Positive charged surface: 475.514	Negative charged surface: 219.27	Volume: 381.125
Hydrophobic surface: 534.867	Hydrophilic surface: 165.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.