MMsINC Database Search


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MMsINC code: MMs01635666

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(nc1)-n1nnc2c1cccc2

InChI:

InChI=1/C16H17N5O2S/c22-24(23,20-10-4-1-5-11-20)13-8-9-16(17-12-13)21-15-7-3-2-6-14(15)18-19-21/h2-3,6-9,12H,1,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5795 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -2.59536	SlogP: 1.9901	Reactive groups: 0

Topological Properties
Globularity: 0.0502959	Sterimol/B1: 3.12975	Sterimol/B2: 3.30632	Sterimol/B3: 4.53341
Sterimol/B4: 5.44955	Sterimol/L: 17.3802

Surface and Volume Properties
Accessible surface: 559.308	Positive charged surface: 320.938	Negative charged surface: 238.369	Volume: 303.25
Hydrophobic surface: 435.668	Hydrophilic surface: 123.64

Pharmacophoric Properties
Hydrogen bond donors: 0	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.