MMsINC Database Search


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MMsINC code: MMs02031273

Type: Neutral
Formula: C₂₀H₁₇N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(cc1)-c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C20H17N5O2S/c26-19(22-12-17-2-1-11-27-17)13-28-20-8-7-18(23-24-20)15-3-5-16(6-4-15)25-10-9-21-14-25/h1-11,14H,12-13H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4835 kcal/mol

Physical Properties
Molecular Weight: 391.455 g/mol	logS: -5.86153	SlogP: 3.5972	Reactive groups: 0

Topological Properties
Globularity: 0.00836243	Sterimol/B1: 2.40465	Sterimol/B2: 2.99808	Sterimol/B3: 3.50459
Sterimol/B4: 7.87187	Sterimol/L: 22.8925

Surface and Volume Properties
Accessible surface: 681.653	Positive charged surface: 362.255	Negative charged surface: 314.27	Volume: 360.25
Hydrophobic surface: 499.648	Hydrophilic surface: 182.005

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.