MMsINC Database Search


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MMsINC code: MMs02564373

Type: Neutral
Formula: C₂₁H₂₀N₂O₅S

SMILES:

S1\C(=C/c2cc(OC)c(OCC)cc2)\C(=O)N(NC(=O)c2ccc(cc2)C)C1=O

InChI:

InChI=1/C21H20N2O5S/c1-4-28-16-10-7-14(11-17(16)27-3)12-18-20(25)23(21(26)29-18)22-19(24)15-8-5-13(2)6-9-15/h5-12H,4H2,1-3H3,(H,22,24)/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.719 kcal/mol

Physical Properties
Molecular Weight: 412.466 g/mol	logS: -5.93895	SlogP: 3.78362	Reactive groups: 0

Topological Properties
Globularity: 0.0231102	Sterimol/B1: 2.55697	Sterimol/B2: 3.75431	Sterimol/B3: 3.77502
Sterimol/B4: 7.83347	Sterimol/L: 22.181

Surface and Volume Properties
Accessible surface: 697.908	Positive charged surface: 410.943	Negative charged surface: 286.965	Volume: 373.25
Hydrophobic surface: 508.083	Hydrophilic surface: 189.825

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.