MMsINC Database Search


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MMsINC code: MMs01669328

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

S(Cc1oc(cn1)-c1ccccc1)c1nnc(n1C)-c1ccoc1C

InChI:

InChI=1/C18H16N4O2S/c1-12-14(8-9-23-12)17-20-21-18(22(17)2)25-11-16-19-10-15(24-16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1957 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -6.90766	SlogP: 4.95642	Reactive groups: 0

Topological Properties
Globularity: 0.0420815	Sterimol/B1: 2.22297	Sterimol/B2: 3.09244	Sterimol/B3: 4.35308
Sterimol/B4: 6.25108	Sterimol/L: 20.184

Surface and Volume Properties
Accessible surface: 625.218	Positive charged surface: 361.403	Negative charged surface: 263.815	Volume: 325.625
Hydrophobic surface: 507.507	Hydrophilic surface: 117.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.