MMsINC Database Search


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MMsINC code: MMs02736352

Type: Neutral
Formula: C₂₁H₃₁NO₃S

SMILES:

S1CC(N(C(=O)CCc2ccccc2)C1CC(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C21H31NO3S/c1-15(2)12-20-22(18(14-26-20)21(24)25-13-16(3)4)19(23)11-10-17-8-6-5-7-9-17/h5-9,15-16,18,20H,10-14H2,1-4H3/t18-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 377.549 g/mol	logS: -5.0882	SlogP: 4.13457	Reactive groups: 0

Topological Properties
Globularity: 0.0728658	Sterimol/B1: 2.79936	Sterimol/B2: 2.95263	Sterimol/B3: 4.66005
Sterimol/B4: 8.2821	Sterimol/L: 17.6475

Surface and Volume Properties
Accessible surface: 678.845	Positive charged surface: 450.465	Negative charged surface: 228.38	Volume: 384.375
Hydrophobic surface: 530.299	Hydrophilic surface: 148.546

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

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.