MMsINC Database Search


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MMsINC code: MMs00080575

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C16H17N3O2S/c1-12-4-9-16-17-15(11-19(16)10-12)13-5-7-14(8-6-13)22(20,21)18(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0807 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -2.94141	SlogP: 2.688	Reactive groups: 0

Topological Properties
Globularity: 0.0344532	Sterimol/B1: 2.72259	Sterimol/B2: 3.13673	Sterimol/B3: 3.99813
Sterimol/B4: 5.2677	Sterimol/L: 17.4078

Surface and Volume Properties
Accessible surface: 552.727	Positive charged surface: 335.259	Negative charged surface: 217.468	Volume: 294.75
Hydrophobic surface: 467.299	Hydrophilic surface: 85.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.