MMsINC Database Search


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MMsINC code: MMs00314131

Type: Neutral
Formula: C₂₀H₂₃N₅O₂S

SMILES:

S(CC(=O)Nc1ccccc1CC)c1nnc(n1CCOC)-c1ccncc1

InChI:

InChI=1/C20H23N5O2S/c1-3-15-6-4-5-7-17(15)22-18(26)14-28-20-24-23-19(25(20)12-13-27-2)16-8-10-21-11-9-16/h4-11H,3,12-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0617 kcal/mol

Physical Properties
Molecular Weight: 397.503 g/mol	logS: -5.74281	SlogP: 3.54607	Reactive groups: 0

Topological Properties
Globularity: 0.0178272	Sterimol/B1: 2.15607	Sterimol/B2: 3.22467	Sterimol/B3: 4.11613
Sterimol/B4: 8.89307	Sterimol/L: 19.1819

Surface and Volume Properties
Accessible surface: 688.204	Positive charged surface: 474.154	Negative charged surface: 214.049	Volume: 379.125
Hydrophobic surface: 548.421	Hydrophilic surface: 139.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.