MMsINC Database Search


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MMsINC code: MMs03742591

Type: Neutral
Formula: C₁₈H₁₆N₅O₂S+

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc([N+]=2Cc3c(cccc3)C=2N)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0155 kcal/mol

Physical Properties
Molecular Weight: 366.425 g/mol	logS: -4.71409	SlogP: 2.1069	Reactive groups: 0

Topological Properties
Globularity: 0.0929152	Sterimol/B1: 2.97101	Sterimol/B2: 3.68263	Sterimol/B3: 4.17959
Sterimol/B4: 6.61546	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 588.682	Positive charged surface: 359.567	Negative charged surface: 229.115	Volume: 323.875
Hydrophobic surface: 416.578	Hydrophilic surface: 172.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.