MMsINC Database Search


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MMsINC code: MMs00015417

Type: Neutral
Formula: C₂₁H₁₁NO₅S

SMILES:

S=C=Nc1cc2c(cc1)C1(OC2=O)c2c(Oc3c1ccc(O)c3)cc(O)cc2

InChI:

InChI=1/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7092 kcal/mol

Physical Properties
Molecular Weight: 389.387 g/mol	logS: -6.43345	SlogP: 4.7116	Reactive groups: 1

Topological Properties
Globularity: 0.288467	Sterimol/B1: 4.22668	Sterimol/B2: 5.7679	Sterimol/B3: 6.74086
Sterimol/B4: 7.06562	Sterimol/L: 13.939

Surface and Volume Properties
Accessible surface: 589.105	Positive charged surface: 270.861	Negative charged surface: 318.245	Volume: 330.125
Hydrophobic surface: 319.58	Hydrophilic surface: 269.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.