MMsINC Database Search


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MMsINC code: MMs01765676

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1nnc(n1CC)-c1ncccc1

InChI:

InChI=1/C17H16N4O2S/c1-2-21-15(14-5-3-4-10-18-14)19-20-17(21)24-11-12-6-8-13(9-7-12)16(22)23/h3-10H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0467 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -4.96136	SlogP: 3.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0387652	Sterimol/B1: 2.50922	Sterimol/B2: 3.17052	Sterimol/B3: 4.01333
Sterimol/B4: 6.56205	Sterimol/L: 19.9522

Surface and Volume Properties
Accessible surface: 588.631	Positive charged surface: 351.921	Negative charged surface: 236.71	Volume: 316
Hydrophobic surface: 398.803	Hydrophilic surface: 189.828

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01765677
IBS-ZINC01276628