MMsINC Database Search


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MMsINC code: MMs00642661

Type: Neutral
Formula: C₂₀H₁₆N₄O₃S

SMILES:

s1cncc1-c1nc2c(n1CC(=O)NCc1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C20H16N4O3S/c25-19(22-8-13-5-6-16-17(7-13)27-12-26-16)10-24-15-4-2-1-3-14(15)23-20(24)18-9-21-11-28-18/h1-7,9,11H,8,10,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6974 kcal/mol

Physical Properties
Molecular Weight: 392.439 g/mol	logS: -5.11825	SlogP: 3.7377	Reactive groups: 0

Topological Properties
Globularity: 0.0274443	Sterimol/B1: 3.08379	Sterimol/B2: 3.12397	Sterimol/B3: 3.35777
Sterimol/B4: 9.40683	Sterimol/L: 18.0031

Surface and Volume Properties
Accessible surface: 632.721	Positive charged surface: 412.034	Negative charged surface: 220.687	Volume: 349.375
Hydrophobic surface: 471.771	Hydrophilic surface: 160.95

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.