MMsINC Database Search


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MMsINC code: MMs01593034

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1ccc(OCCCC)cc1

InChI:

InChI=1/C21H25NO4S/c1-4-5-16-26-19-11-6-17(7-12-19)8-15-21(23)18-9-13-20(14-10-18)27(24,25)22(2)3/h6-15H,4-5,16H2,1-3H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1145 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.97165	SlogP: 4.0119	Reactive groups: 1

Topological Properties
Globularity: 0.0184959	Sterimol/B1: 2.71395	Sterimol/B2: 3.35186	Sterimol/B3: 3.61544
Sterimol/B4: 8.38238	Sterimol/L: 21.2636

Surface and Volume Properties
Accessible surface: 700.352	Positive charged surface: 440.866	Negative charged surface: 259.486	Volume: 376.125
Hydrophobic surface: 580.171	Hydrophilic surface: 120.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.