MMsINC Database Search


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MMsINC code: MMs00971680

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1c-2c(cc1C(=O)NCCCC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C18H20N2O2S/c1-3-5-10-19-17(21)15-11-13-16(23-15)12-8-6-7-9-14(12)20(4-2)18(13)22/h6-9,11H,3-5,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6384 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -5.32277	SlogP: 3.9251	Reactive groups: 0

Topological Properties
Globularity: 0.0155002	Sterimol/B1: 2.68884	Sterimol/B2: 2.85515	Sterimol/B3: 4.93264
Sterimol/B4: 5.51261	Sterimol/L: 18.7013

Surface and Volume Properties
Accessible surface: 579.91	Positive charged surface: 355.275	Negative charged surface: 224.635	Volume: 316
Hydrophobic surface: 457.254	Hydrophilic surface: 122.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.