MMsINC Database Search


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MMsINC code: MMs02153958

Type: Neutral
Formula: C₂₂H₁₅NO₅S

SMILES:

s1c2c(cccc2)c(OC(=O)c2cccnc2Oc2ccccc2)c1C(OC)=O

InChI:

InChI=1/C22H15NO5S/c1-26-22(25)19-18(15-10-5-6-12-17(15)29-19)28-21(24)16-11-7-13-23-20(16)27-14-8-3-2-4-9-14/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.984 kcal/mol

Physical Properties
Molecular Weight: 405.43 g/mol	logS: -6.36985	SlogP: 5.0944	Reactive groups: 0

Topological Properties
Globularity: 0.200123	Sterimol/B1: 2.1112	Sterimol/B2: 2.61654	Sterimol/B3: 7.29138
Sterimol/B4: 10.65	Sterimol/L: 15.9591

Surface and Volume Properties
Accessible surface: 668.184	Positive charged surface: 397.014	Negative charged surface: 267.52	Volume: 363.625
Hydrophobic surface: 615.005	Hydrophilic surface: 53.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.