MMsINC Database Search


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MMsINC code: MMs02389650

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N)c1cc(ccc1N=Nc1c2c(cccc2)c(N)cc1)C

InChI:

InChI=1/C17H16N4O2S/c1-11-6-8-16(17(10-11)24(19,22)23)21-20-15-9-7-14(18)12-4-2-3-5-13(12)15/h2-10H,18H2,1H3,(H2,19,22,23)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.82 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -5.57697	SlogP: 3.79322	Reactive groups: 0

Topological Properties
Globularity: 0.0161856	Sterimol/B1: 3.1026	Sterimol/B2: 3.14778	Sterimol/B3: 3.87196
Sterimol/B4: 6.90585	Sterimol/L: 15.7183

Surface and Volume Properties
Accessible surface: 563.03	Positive charged surface: 291.015	Negative charged surface: 261.113	Volume: 306.375
Hydrophobic surface: 394.771	Hydrophilic surface: 168.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02389651
NCID-ZINC04523153