MMsINC Database Search


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MMsINC code: MMs01303550

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(N2Cc3c(cccc3)C2=N)cc1

InChI:

InChI=1/C18H15N5O2S/c19-17-16-5-2-1-4-13(16)12-23(17)14-6-8-15(9-7-14)26(24,25)22-18-20-10-3-11-21-18/h1-11,19H,12H2,(H,20,21,22)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7655 kcal/mol

Physical Properties
Molecular Weight: 365.417 g/mol	logS: -4.73848	SlogP: 2.88937	Reactive groups: 0

Topological Properties
Globularity: 0.0860882	Sterimol/B1: 3.06907	Sterimol/B2: 4.31432	Sterimol/B3: 4.63719
Sterimol/B4: 5.88424	Sterimol/L: 16.9743

Surface and Volume Properties
Accessible surface: 586.332	Positive charged surface: 348.307	Negative charged surface: 238.025	Volume: 324
Hydrophobic surface: 420.632	Hydrophilic surface: 165.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.