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MMsINC code: MMs02924826

Type: Neutral
Formula: C₁₈H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cn(nc1C)CC)c1ccc(cc1)C

InChI:

InChI=1/C18H26N4O2S/c1-4-21-14-17(16(3)19-21)13-20-9-11-22(12-10-20)25(23,24)18-7-5-15(2)6-8-18/h5-8,14H,4,9-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8505 kcal/mol

Physical Properties
Molecular Weight: 362.498 g/mol	logS: -2.55764	SlogP: 2.55914	Reactive groups: 0

Topological Properties
Globularity: 0.0985323	Sterimol/B1: 3.00622	Sterimol/B2: 3.77145	Sterimol/B3: 4.83312
Sterimol/B4: 7.06455	Sterimol/L: 17.2585

Surface and Volume Properties
Accessible surface: 627.468	Positive charged surface: 429.708	Negative charged surface: 197.76	Volume: 353
Hydrophobic surface: 519.314	Hydrophilic surface: 108.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02924827
PUBCHEM-ZINC02782436