MMsINC Database Search


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MMsINC code: MMs01341393

Type: Neutral
Formula: C₁₇H₁₆N₄O₂S

SMILES:

s1c(C)c(nc1NC(=O)c1ncc(nc1)C)-c1ccc(OC)cc1

InChI:

InChI=1/C17H16N4O2S/c1-10-8-19-14(9-18-10)16(22)21-17-20-15(11(2)24-17)12-4-6-13(23-3)7-5-12/h4-9H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.642 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -3.53522	SlogP: 3.47784	Reactive groups: 0

Topological Properties
Globularity: 0.0126939	Sterimol/B1: 2.80549	Sterimol/B2: 3.11249	Sterimol/B3: 3.23796
Sterimol/B4: 6.4352	Sterimol/L: 20.4477

Surface and Volume Properties
Accessible surface: 593.855	Positive charged surface: 401.201	Negative charged surface: 192.654	Volume: 312.625
Hydrophobic surface: 485.857	Hydrophilic surface: 107.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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.