MMsINC Database Search


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MMsINC code: MMs01778335

Type: Neutral
Formula: C₁₉H₂₃N₅O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N\N=C/c1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N5O3S/c1-16-5-7-18(8-6-16)28(26,27)24-12-10-23(11-13-24)15-19(25)22-21-14-17-4-2-3-9-20-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)/b21-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.724 kcal/mol

Physical Properties
Molecular Weight: 401.491 g/mol	logS: -2.89358	SlogP: 0.84662	Reactive groups: 0

Topological Properties
Globularity: 0.0352976	Sterimol/B1: 2.45032	Sterimol/B2: 3.67665	Sterimol/B3: 5.16421
Sterimol/B4: 6.14193	Sterimol/L: 22.0934

Surface and Volume Properties
Accessible surface: 667.169	Positive charged surface: 442.309	Negative charged surface: 224.86	Volume: 370.125
Hydrophobic surface: 528.638	Hydrophilic surface: 138.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01778336
IBS-ZINC01834385