MMsINC Database Search


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MMsINC code: MMs01200888

Type: Neutral
Formula: C₂₀H₃₃NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)CC(C)(C)C)(=O)(=O)C(C)C

InChI:

InChI=1/C20H33NO4S/c1-8-16(4)21(19(22)13-20(5,6)7)14-17-9-11-18(12-10-17)25-26(23,24)15(2)3/h9-12,15-16H,8,13-14H2,1-7H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.693 kcal/mol

Physical Properties
Molecular Weight: 383.553 g/mol	logS: -4.96389	SlogP: 4.6333	Reactive groups: 0

Topological Properties
Globularity: 0.0792753	Sterimol/B1: 2.47588	Sterimol/B2: 2.81188	Sterimol/B3: 4.70635
Sterimol/B4: 8.266	Sterimol/L: 17.052

Surface and Volume Properties
Accessible surface: 639.074	Positive charged surface: 406.304	Negative charged surface: 232.77	Volume: 384.875
Hydrophobic surface: 438.427	Hydrophilic surface: 200.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.