MMsINC Database Search


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MMsINC code: MMs03107709

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2N(C)C)cc1)C

InChI:

InChI=1/C17H18N4O2S/c1-21(2)17-15-10-13(7-8-16(15)18-11-19-17)12-5-4-6-14(9-12)20-24(3,22)23/h4-11,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.83 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -4.63745	SlogP: 2.7343	Reactive groups: 0

Topological Properties
Globularity: 0.0606418	Sterimol/B1: 2.43151	Sterimol/B2: 3.15571	Sterimol/B3: 4.77991
Sterimol/B4: 7.05512	Sterimol/L: 16.1624

Surface and Volume Properties
Accessible surface: 576.607	Positive charged surface: 367.613	Negative charged surface: 194.596	Volume: 312.5
Hydrophobic surface: 426.89	Hydrophilic surface: 149.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.