MMsINC Database Search


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MMsINC code: MMs00682293

Type: Neutral
Formula: C₂₄H₂₁NO₄S

SMILES:

S1\C(=C\c2cc(OC)c(OCc3c4c(ccc3)cccc4)cc2)\C(=O)N(CC)C1=O

InChI:

InChI=1/C24H21NO4S/c1-3-25-23(26)22(30-24(25)27)14-16-11-12-20(21(13-16)28-2)29-15-18-9-6-8-17-7-4-5-10-19(17)18/h4-14H,3,15H2,1-2H3/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.715 kcal/mol

Physical Properties
Molecular Weight: 419.501 g/mol	logS: -7.05842	SlogP: 5.75	Reactive groups: 0

Topological Properties
Globularity: 0.0125158	Sterimol/B1: 2.36581	Sterimol/B2: 3.91486	Sterimol/B3: 4.1225
Sterimol/B4: 6.57757	Sterimol/L: 21.5083

Surface and Volume Properties
Accessible surface: 684.914	Positive charged surface: 399.926	Negative charged surface: 274.34	Volume: 389.5
Hydrophobic surface: 557.381	Hydrophilic surface: 127.533

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.