MMsINC Database Search


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MMsINC code: MMs03345965

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H17N5O2S/c1-14-10-11-21-20(24-14)25-28(26,27)17-8-6-16(7-9-17)22-12-15-13-23-19-5-3-2-4-18(15)19/h2-13,23H,1H3,(H,21,24,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2586 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.07935	SlogP: 3.81772	Reactive groups: 0

Topological Properties
Globularity: 0.105683	Sterimol/B1: 2.27426	Sterimol/B2: 4.04879	Sterimol/B3: 4.61969
Sterimol/B4: 8.42702	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 652.847	Positive charged surface: 367.649	Negative charged surface: 278.431	Volume: 354.5
Hydrophobic surface: 480.825	Hydrophilic surface: 172.022

Pharmacophoric Properties
Hydrogen bond donors: 2	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.