MMsINC Database Search


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MMsINC code: MMs00237143

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(Cc1ccc(cc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C21H26N2O2S/c1-15-7-10-17(11-8-15)13-23(21(25)19-12-9-16(2)26-19)14-20(24)22-18-5-3-4-6-18/h7-12,18H,3-6,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.195 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -4.91539	SlogP: 4.33254	Reactive groups: 0

Topological Properties
Globularity: 0.088963	Sterimol/B1: 2.49561	Sterimol/B2: 4.56282	Sterimol/B3: 5.51076
Sterimol/B4: 7.22465	Sterimol/L: 17.116

Surface and Volume Properties
Accessible surface: 633.981	Positive charged surface: 407.136	Negative charged surface: 226.845	Volume: 367.125
Hydrophobic surface: 569.383	Hydrophilic surface: 64.598

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.