MMsINC Database Search


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MMsINC code: MMs02260491

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(=O)(=O)(NC(C(O)\C(=C\C)\C)COCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H27NO4S/c1-4-17(3)21(23)20(15-26-14-18-8-6-5-7-9-18)22-27(24,25)19-12-10-16(2)11-13-19/h4-13,20-23H,14-15H2,1-3H3/b17-4+/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7467 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -4.24836	SlogP: 3.45222	Reactive groups: 0

Topological Properties
Globularity: 0.0775474	Sterimol/B1: 2.08945	Sterimol/B2: 3.55316	Sterimol/B3: 3.8868
Sterimol/B4: 9.81995	Sterimol/L: 18.2859

Surface and Volume Properties
Accessible surface: 662.886	Positive charged surface: 385.89	Negative charged surface: 276.996	Volume: 382.625
Hydrophobic surface: 546.949	Hydrophilic surface: 115.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.