MMsINC Database Search


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MMsINC code: MMs02558100

Type: Neutral
Formula: C₂₀H₁₈N₄O₅S

SMILES:

S1\C(=C\c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)N=C1N1CCN(CC1
)C(=O)C

InChI:

InChI=1/C20H18N4O5S/c1-13(25)22-7-9-23(10-8-22)20-21-19(26)18(30-20)12-16-5-6-17(29-16)14-3-2-4-15(11-14)24(27)28/h2-6,11-12H,7-10H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.763 kcal/mol

Physical Properties
Molecular Weight: 426.453 g/mol	logS: -6.2392	SlogP: 2.9892	Reactive groups: 0

Topological Properties
Globularity: 0.0175689	Sterimol/B1: 2.76795	Sterimol/B2: 3.28197	Sterimol/B3: 4.06431
Sterimol/B4: 9.80742	Sterimol/L: 17.0367

Surface and Volume Properties
Accessible surface: 654.1	Positive charged surface: 355.428	Negative charged surface: 298.673	Volume: 372.625
Hydrophobic surface: 439.781	Hydrophilic surface: 214.319

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.