MMsINC Database Search


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MMsINC code: MMs01656345

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

s1c2CC(CCc2c2c1N=CN(CC(=O)c1[nH]ccc1)C2=O)C

InChI:

InChI=1/C17H17N3O2S/c1-10-4-5-11-14(7-10)23-16-15(11)17(22)20(9-19-16)8-13(21)12-3-2-6-18-12/h2-3,6,9-10,18H,4-5,7-8H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1543 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.24617	SlogP: 3.19944	Reactive groups: 0

Topological Properties
Globularity: 0.0451748	Sterimol/B1: 2.9106	Sterimol/B2: 3.03384	Sterimol/B3: 3.86152
Sterimol/B4: 6.09284	Sterimol/L: 17.4416

Surface and Volume Properties
Accessible surface: 551.917	Positive charged surface: 334.473	Negative charged surface: 217.445	Volume: 299.125
Hydrophobic surface: 386.396	Hydrophilic surface: 165.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.