MMsINC Database Search


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MMsINC code: MMs01062274

Type: Neutral
Formula: C₁₉H₁₅N₅O₂S

SMILES:

s1c2c(N=NN(Cc3ccc(cc3)C(=O)NCc3ncccc3)C2=O)cc1

InChI:

InChI=1/C19H15N5O2S/c25-18(21-11-15-3-1-2-9-20-15)14-6-4-13(5-7-14)12-24-19(26)17-16(22-23-24)8-10-27-17/h1-10H,11-12H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3095 kcal/mol

Physical Properties
Molecular Weight: 377.428 g/mol	logS: -4.1381	SlogP: 4.2606	Reactive groups: 0

Topological Properties
Globularity: 0.0734164	Sterimol/B1: 3.1795	Sterimol/B2: 3.33767	Sterimol/B3: 4.29809
Sterimol/B4: 7.09086	Sterimol/L: 17.4713

Surface and Volume Properties
Accessible surface: 639.67	Positive charged surface: 332.144	Negative charged surface: 307.526	Volume: 337.125
Hydrophobic surface: 537.874	Hydrophilic surface: 101.796

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.