MMsINC Database Search


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MMsINC code: MMs02303758

Type: Neutral
Formula: C₁₈H₁₈N₅O₃S+

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C([n+]2ccccc2)C)cc1

InChI:

InChI=1/C18H17N5O3S/c1-14(23-12-3-2-4-13-23)17(24)21-15-6-8-16(9-7-15)27(25,26)22-18-19-10-5-11-20-18/h2-14H,1H3,(H-,19,20,21,22,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3631 kcal/mol

Physical Properties
Molecular Weight: 384.44 g/mol	logS: -3.48644	SlogP: 1.8601	Reactive groups: 0

Topological Properties
Globularity: 0.0793586	Sterimol/B1: 2.20095	Sterimol/B2: 3.10841	Sterimol/B3: 5.76527
Sterimol/B4: 7.21868	Sterimol/L: 16.7996

Surface and Volume Properties
Accessible surface: 620.542	Positive charged surface: 386.191	Negative charged surface: 234.351	Volume: 340.75
Hydrophobic surface: 441.026	Hydrophilic surface: 179.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.