MMsINC Database Search


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MMsINC code: MMs00842900

Type: Neutral
Formula: C₁₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)C

InChI:

InChI=1/C13H19N3O3S/c1-20(18,19)16-8-4-5-11(10-16)13(17)15-9-12-6-2-3-7-14-12/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7583 kcal/mol

Physical Properties
Molecular Weight: 297.379 g/mol	logS: -0.61869	SlogP: 0.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0992763	Sterimol/B1: 2.17896	Sterimol/B2: 2.35207	Sterimol/B3: 5.22804
Sterimol/B4: 5.90339	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 524.473	Positive charged surface: 341.876	Negative charged surface: 182.596	Volume: 271.625
Hydrophobic surface: 403.94	Hydrophilic surface: 120.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.