MMsINC Database Search


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MMsINC code: MMs03895890

Type: Neutral
Formula: C₂₀H₁₇N₅OS

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C20H17N5OS/c1-2-12-25-19(16-8-10-21-11-9-16)23-24-20(25)27-14-18-22-13-17(26-18)15-6-4-3-5-7-15/h2-11,13H,1,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5734 kcal/mol

Physical Properties
Molecular Weight: 375.456 g/mol	logS: -6.23371	SlogP: 5.0062	Reactive groups: 0

Topological Properties
Globularity: 0.0467388	Sterimol/B1: 2.35867	Sterimol/B2: 3.87648	Sterimol/B3: 4.16509
Sterimol/B4: 7.86942	Sterimol/L: 20.346

Surface and Volume Properties
Accessible surface: 651.37	Positive charged surface: 405.152	Negative charged surface: 246.217	Volume: 352.75
Hydrophobic surface: 484.278	Hydrophilic surface: 167.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.