MMsINC Database Search


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MMsINC code: MMs01215692

Type: Neutral
Formula: C₂₃H₂₆N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(c1)C)-c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H26N4O2S/c1-17-7-9-21(10-8-17)30(28,29)27-13-11-26(12-14-27)22-16-19(3)24-23(25-22)20-6-4-5-18(2)15-20/h4-10,15-16H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.112 kcal/mol

Physical Properties
Molecular Weight: 422.553 g/mol	logS: -6.33004	SlogP: 3.57976	Reactive groups: 0

Topological Properties
Globularity: 0.0294965	Sterimol/B1: 2.40942	Sterimol/B2: 5.03387	Sterimol/B3: 5.78482
Sterimol/B4: 6.78924	Sterimol/L: 21.4383

Surface and Volume Properties
Accessible surface: 713.192	Positive charged surface: 438.221	Negative charged surface: 270.156	Volume: 405.25
Hydrophobic surface: 627.516	Hydrophilic surface: 85.676

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: no related molecules available.