MMsINC Database Search


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MMsINC code: MMs01818337

Type: Neutral
Formula: C₂₀H₁₆N₄O₂S

SMILES:

S(CC(=O)c1ccccc1)c1nnc(n1Cc1occc1)-c1ncccc1

InChI:

InChI=1/C20H16N4O2S/c25-18(15-7-2-1-3-8-15)14-27-20-23-22-19(17-10-4-5-11-21-17)24(20)13-16-9-6-12-26-16/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0443 kcal/mol

Physical Properties
Molecular Weight: 376.44 g/mol	logS: -6.51557	SlogP: 4.2228	Reactive groups: 0

Topological Properties
Globularity: 0.0344758	Sterimol/B1: 3.02932	Sterimol/B2: 4.00236	Sterimol/B3: 4.32124
Sterimol/B4: 7.12854	Sterimol/L: 18.8513

Surface and Volume Properties
Accessible surface: 627.861	Positive charged surface: 327.342	Negative charged surface: 300.519	Volume: 348.375
Hydrophobic surface: 511.103	Hydrophilic surface: 116.758

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.