MMsINC Database Search


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MMsINC code: MMs00912829

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NC(CC)C)Cc1cc(ccc1)C

InChI:

InChI=1/C21H24N2O2S/c1-4-15(3)22-21(25)17-8-9-19-18(11-17)23(20(24)13-26-19)12-16-7-5-6-14(2)10-16/h5-11,15H,4,12-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3042 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.89536	SlogP: 4.42862	Reactive groups: 0

Topological Properties
Globularity: 0.0845125	Sterimol/B1: 3.33474	Sterimol/B2: 4.7621	Sterimol/B3: 4.86374
Sterimol/B4: 7.1668	Sterimol/L: 16.1541

Surface and Volume Properties
Accessible surface: 628.201	Positive charged surface: 378.42	Negative charged surface: 249.781	Volume: 361.625
Hydrophobic surface: 479.581	Hydrophilic surface: 148.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.