MMsINC Database Search


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MMsINC code: MMs01452270

Type: Neutral
Formula: C₁₉H₂₄N₄O₂S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H24N4O2S/c24-26(25,23-10-4-5-11-23)18-8-9-19(20-16-18)22-14-12-21(13-15-22)17-6-2-1-3-7-17/h1-3,6-9,16H,4-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.442 kcal/mol

Physical Properties
Molecular Weight: 372.493 g/mol	logS: -2.70194	SlogP: 2.1927	Reactive groups: 0

Topological Properties
Globularity: 0.0612194	Sterimol/B1: 3.57117	Sterimol/B2: 3.61096	Sterimol/B3: 4.56547
Sterimol/B4: 5.24085	Sterimol/L: 19.0807

Surface and Volume Properties
Accessible surface: 626.545	Positive charged surface: 431.742	Negative charged surface: 194.803	Volume: 350.75
Hydrophobic surface: 531.931	Hydrophilic surface: 94.614

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.