MMsINC Database Search


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MMsINC code: MMs00168761

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)C

InChI:

InChI=1/C13H19N3O3S/c1-20(18,19)16-8-4-12(5-9-16)13(17)15-10-11-2-6-14-7-3-11/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2254 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -0.46577	SlogP: 0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0854743	Sterimol/B1: 2.41351	Sterimol/B2: 2.98502	Sterimol/B3: 4.99421
Sterimol/B4: 5.47663	Sterimol/L: 15.632

Surface and Volume Properties
Accessible surface: 521.589	Positive charged surface: 359.01	Negative charged surface: 162.579	Volume: 272.125
Hydrophobic surface: 396.585	Hydrophilic surface: 125.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.