MMsINC Database Search


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MMsINC code: MMs00983335

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

s1c-2c(cc1C(=O)N1CCC(CC1)C(=O)N)COc1c-2cccc1

InChI:

InChI=1/C18H18N2O3S/c19-17(21)11-5-7-20(8-6-11)18(22)15-9-12-10-23-14-4-2-1-3-13(14)16(12)24-15/h1-4,9,11H,5-8,10H2,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.405 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.38707	SlogP: 2.9114	Reactive groups: 0

Topological Properties
Globularity: 0.0669009	Sterimol/B1: 2.33353	Sterimol/B2: 2.76325	Sterimol/B3: 4.37613
Sterimol/B4: 7.01683	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 560.925	Positive charged surface: 355.413	Negative charged surface: 205.513	Volume: 308.875
Hydrophobic surface: 403.228	Hydrophilic surface: 157.697

Pharmacophoric Properties
Hydrogen bond donors: 1	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.