MMsINC Database Search


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MMsINC code: MMs00657000

Type: Neutral
Formula: C₁₉H₁₉N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CC)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19N5O2S/c1-2-24-18(15-11-20-16-8-4-3-7-14(15)16)22-23-19(24)27-12-17(25)21-10-13-6-5-9-26-13/h3-9,11,20H,2,10,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3313 kcal/mol

Physical Properties
Molecular Weight: 381.46 g/mol	logS: -6.49534	SlogP: 3.9806	Reactive groups: 0

Topological Properties
Globularity: 0.0339256	Sterimol/B1: 2.10122	Sterimol/B2: 2.48798	Sterimol/B3: 5.07269
Sterimol/B4: 7.85338	Sterimol/L: 20.5856

Surface and Volume Properties
Accessible surface: 669.547	Positive charged surface: 374.521	Negative charged surface: 291.943	Volume: 354.25
Hydrophobic surface: 469.816	Hydrophilic surface: 199.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.