MMsINC Database Search


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MMsINC code: MMs01163059

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)C(CC)C)(=O)(=O)CC

InChI:

InChI=1/C21H27NO4S/c1-5-17(4)22(21(23)19-11-7-16(3)8-12-19)15-18-9-13-20(14-10-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.709 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -5.12371	SlogP: 4.43082	Reactive groups: 1

Topological Properties
Globularity: 0.0991835	Sterimol/B1: 2.04085	Sterimol/B2: 3.1016	Sterimol/B3: 5.07296
Sterimol/B4: 10.0048	Sterimol/L: 17.0517

Surface and Volume Properties
Accessible surface: 640.646	Positive charged surface: 375.472	Negative charged surface: 265.174	Volume: 371.75
Hydrophobic surface: 475.256	Hydrophilic surface: 165.39

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.