MMsINC Database Search


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MMsINC code: MMs01383433

Type: Neutral
Formula: C₁₅H₁₄N₄O₂S

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)c1ncc(nc1)C

InChI:

InChI=1/C15H14N4O2S/c1-3-21-10-4-5-11-13(6-10)22-15(18-11)19-14(20)12-8-16-9(2)7-17-12/h4-8H,3H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8517 kcal/mol

Physical Properties
Molecular Weight: 314.369 g/mol	logS: -2.96934	SlogP: 3.04572	Reactive groups: 0

Topological Properties
Globularity: 0.0044241	Sterimol/B1: 2.37565	Sterimol/B2: 2.51366	Sterimol/B3: 3.96805
Sterimol/B4: 4.26274	Sterimol/L: 20.3511

Surface and Volume Properties
Accessible surface: 567.823	Positive charged surface: 372.148	Negative charged surface: 195.675	Volume: 282.75
Hydrophobic surface: 432.246	Hydrophilic surface: 135.577

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.