MMsINC Database Search


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MMsINC code: MMs00899173

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S1c2c(N(CC(=O)NCc3ccc(cc3)CC)C(=O)C1CC)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-3-15-9-11-16(12-10-15)13-22-20(24)14-23-17-7-5-6-8-19(17)26-18(4-2)21(23)25/h5-12,18H,3-4,13-14H2,1-2H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8321 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -6.10981	SlogP: 4.04907	Reactive groups: 0

Topological Properties
Globularity: 0.0408061	Sterimol/B1: 3.09447	Sterimol/B2: 4.33268	Sterimol/B3: 4.54821
Sterimol/B4: 5.91808	Sterimol/L: 18.9925

Surface and Volume Properties
Accessible surface: 652.39	Positive charged surface: 401.488	Negative charged surface: 250.902	Volume: 361.5
Hydrophobic surface: 502.034	Hydrophilic surface: 150.356

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.