MMsINC Database Search


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MMsINC code: MMs00222871

Type: Neutral
Formula: C₂₀H₂₃N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1C1CCCCC1)-c1ccncc1

InChI:

InChI=1/C20H23N5O2S/c26-18(22-13-17-7-4-12-27-17)14-28-20-24-23-19(15-8-10-21-11-9-15)25(20)16-5-2-1-3-6-16/h4,7-12,16H,1-3,5-6,13-14H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8733 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -6.09123	SlogP: 4.2087	Reactive groups: 0

Topological Properties
Globularity: 0.043004	Sterimol/B1: 2.94044	Sterimol/B2: 4.36207	Sterimol/B3: 5.0859
Sterimol/B4: 7.07981	Sterimol/L: 19.4341

Surface and Volume Properties
Accessible surface: 676.437	Positive charged surface: 439.18	Negative charged surface: 237.257	Volume: 373.75
Hydrophobic surface: 537.148	Hydrophilic surface: 139.289

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.