MMsINC Database Search


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MMsINC code: MMs01356757

Type: Neutral
Formula: C₂₇H₂₅NO₇S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC1=CC(Oc2c1ccc(C)c2C)
=O)=O

InChI:

InChI=1/C27H25NO7S/c1-17-9-14-22-20(15-25(29)35-26(22)18(17)2)16-34-27(30)19-10-12-21(13-11-19)36(31,32)28(3)23-7-5-6-8-24(23)33-4/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.935 kcal/mol

Physical Properties
Molecular Weight: 507.563 g/mol	logS: -7.37885	SlogP: 4.29654	Reactive groups: 0

Topological Properties
Globularity: 0.0322504	Sterimol/B1: 3.07087	Sterimol/B2: 3.48672	Sterimol/B3: 4.43129
Sterimol/B4: 6.63595	Sterimol/L: 22.5209

Surface and Volume Properties
Accessible surface: 769.116	Positive charged surface: 446.454	Negative charged surface: 322.663	Volume: 459.125
Hydrophobic surface: 615.944	Hydrophilic surface: 153.172

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.