MMsINC Database Search


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MMsINC code: MMs00971141

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(CC(=O)NC1CCCC1)C1=CC(=O)N(c2c1cccc2)CC

InChI:

InChI=1/C18H22N2O2S/c1-2-20-15-10-6-5-9-14(15)16(11-18(20)22)23-12-17(21)19-13-7-3-4-8-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1063 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -4.62233	SlogP: 3.186	Reactive groups: 0

Topological Properties
Globularity: 0.0306015	Sterimol/B1: 2.35492	Sterimol/B2: 2.41514	Sterimol/B3: 4.44446
Sterimol/B4: 7.90566	Sterimol/L: 17.4004

Surface and Volume Properties
Accessible surface: 594.225	Positive charged surface: 384.717	Negative charged surface: 209.508	Volume: 319.125
Hydrophobic surface: 465.806	Hydrophilic surface: 128.419

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.