MMsINC Database Search


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MMsINC code: MMs01174616

Type: Neutral
Formula: C₂₀H₂₉NO₃S

SMILES:

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

InChI:

InChI=1/C20H29NO3S/c1-4-12-24-20(23)17-14-25-19(13-15(2)3)21(17)18(22)11-10-16-8-6-5-7-9-16/h5-9,15,17,19H,4,10-14H2,1-3H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9166 kcal/mol

Physical Properties
Molecular Weight: 363.522 g/mol	logS: -4.88643	SlogP: 3.88857	Reactive groups: 0

Topological Properties
Globularity: 0.0828016	Sterimol/B1: 2.15718	Sterimol/B2: 3.04946	Sterimol/B3: 4.42014
Sterimol/B4: 10.3012	Sterimol/L: 15.9976

Surface and Volume Properties
Accessible surface: 667.806	Positive charged surface: 449.673	Negative charged surface: 218.133	Volume: 368.375
Hydrophobic surface: 535.632	Hydrophilic surface: 132.174

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.