MMsINC Database Search


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MMsINC code: MMs00136890

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)N2CCC(CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H18N2O4S/c1-11-6-8-16(9-7-11)14(18)10-17-15(19)12-4-2-3-5-13(12)22(17,20)21/h2-5,11H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.214 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.16242	SlogP: 1.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0672459	Sterimol/B1: 3.13537	Sterimol/B2: 3.16653	Sterimol/B3: 4.18033
Sterimol/B4: 5.40135	Sterimol/L: 16.8365

Surface and Volume Properties
Accessible surface: 533.91	Positive charged surface: 323.85	Negative charged surface: 210.06	Volume: 282.75
Hydrophobic surface: 387.191	Hydrophilic surface: 146.719

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.