MMsINC Database Search


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MMsINC code: MMs00998230

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C20H25N3O2S/c1-4-11-23(12-5-2)26(24,25)18-8-6-7-17(13-18)19-15-22-14-16(3)9-10-20(22)21-19/h6-10,13-15H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6847 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -3.99937	SlogP: 4.2484	Reactive groups: 0

Topological Properties
Globularity: 0.0426565	Sterimol/B1: 2.13023	Sterimol/B2: 2.28927	Sterimol/B3: 5.37787
Sterimol/B4: 8.98951	Sterimol/L: 19.5229

Surface and Volume Properties
Accessible surface: 644.209	Positive charged surface: 386.808	Negative charged surface: 257.401	Volume: 366
Hydrophobic surface: 525.643	Hydrophilic surface: 118.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.