MMsINC Database Search


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MMsINC code: MMs01815802

Type: Neutral
Formula: C₂₁H₁₄N₄O₂S

SMILES:

s1cccc1-c1nc2nc3c(nc2n1-c1cc2OCCOc2cc1)cccc3

InChI:

InChI=1/C21H14N4O2S/c1-2-5-15-14(4-1)22-19-21(23-15)25(20(24-19)18-6-3-11-28-18)13-7-8-16-17(12-13)27-10-9-26-16/h1-8,11-12H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.04 kcal/mol

Physical Properties
Molecular Weight: 386.435 g/mol	logS: -7.85358	SlogP: 4.4684	Reactive groups: 0

Topological Properties
Globularity: 0.0507131	Sterimol/B1: 3.13455	Sterimol/B2: 4.05475	Sterimol/B3: 4.67689
Sterimol/B4: 8.6717	Sterimol/L: 15.7984

Surface and Volume Properties
Accessible surface: 608.743	Positive charged surface: 368.534	Negative charged surface: 240.209	Volume: 343.875
Hydrophobic surface: 524.048	Hydrophilic surface: 84.695

Pharmacophoric Properties
Hydrogen bond donors: 0	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.