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OTAVA-ZINC01252664

MMsINC code: MMs02559815

Type: Ionized
Formula: C₂₁H₁₅N₂O₅S-

SMILES:

S1\C(=C\C=C\c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=O

InChI:

InChI=1/C21H16N2O5S/c24-18(22-16-11-5-4-10-15(16)20(26)27)13-23-19(25)17(29-21(23)28)12-6-9-14-7-2-1-3-8-14/h1-12H,13H2,(H,22,24)(H,26,27)/p-1/b9-6+,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.426 g/mol	logS: -6.03022	SlogP: 2.2813	Reactive groups: 0

Topological Properties
Globularity: 0.0666114	Sterimol/B1: 2.30881	Sterimol/B2: 3.91028	Sterimol/B3: 5.10466
Sterimol/B4: 8.40274	Sterimol/L: 19.291

Surface and Volume Properties
Accessible surface: 673.15	Positive charged surface: 302.331	Negative charged surface: 370.819	Volume: 362
Hydrophobic surface: 448.134	Hydrophilic surface: 225.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02559814
OTAVA-ZINC01252664