MMsINC Database Search


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MMsINC code: MMs02976336

Type: Neutral
Formula: C₂₀H₁₇N₃O₆S

SMILES:

S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(CC(=O)Nc2cc(C)c(cc
2)C)C1=O

InChI:

InChI=1/C20H17N3O6S/c1-11-3-5-14(7-12(11)2)21-18(25)10-22-19(26)17(30-20(22)27)9-13-4-6-16(24)15(8-13)23(28)29/h3-9,24H,10H2,1-2H3,(H,21,25)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.747 kcal/mol

Physical Properties
Molecular Weight: 427.437 g/mol	logS: -6.35722	SlogP: 3.59224	Reactive groups: 0

Topological Properties
Globularity: 0.0582468	Sterimol/B1: 2.3921	Sterimol/B2: 2.79051	Sterimol/B3: 5.19909
Sterimol/B4: 6.57914	Sterimol/L: 20.2448

Surface and Volume Properties
Accessible surface: 672.181	Positive charged surface: 337.962	Negative charged surface: 334.219	Volume: 363.375
Hydrophobic surface: 412.411	Hydrophilic surface: 259.77

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.