MMsINC Database Search


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MMsINC code: MMs03107697

Type: Neutral
Formula: C₁₇H₁₈N₆O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1ncnc(NCc2ncc(nc2)C)c1)C

InChI:

InChI=1/C17H18N6O2S/c1-12-8-19-15(9-18-12)10-20-17-7-16(21-11-22-17)13-4-3-5-14(6-13)23-26(2,24)25/h3-9,11,23H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6727 kcal/mol

Physical Properties
Molecular Weight: 370.437 g/mol	logS: -2.34655	SlogP: 2.49202	Reactive groups: 0

Topological Properties
Globularity: 0.0340624	Sterimol/B1: 3.49006	Sterimol/B2: 3.68649	Sterimol/B3: 3.94118
Sterimol/B4: 6.55886	Sterimol/L: 20.5977

Surface and Volume Properties
Accessible surface: 625.942	Positive charged surface: 406.497	Negative charged surface: 214.78	Volume: 332.125
Hydrophobic surface: 417.53	Hydrophilic surface: 208.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.