MMsINC Database Search


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MMsINC code: MMs00536080

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(CON1C(N(CC1=O)C(=O)c1ccccc1)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C18H17N3O5S/c1-27-12-26-20-16(22)11-19(18(23)13-6-3-2-4-7-13)17(20)14-8-5-9-15(10-14)21(24)25/h2-10,17H,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.397 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -5.03124	SlogP: 2.9256	Reactive groups: 1

Topological Properties
Globularity: 0.101462	Sterimol/B1: 2.71994	Sterimol/B2: 4.25836	Sterimol/B3: 5.49678
Sterimol/B4: 7.42429	Sterimol/L: 16.365

Surface and Volume Properties
Accessible surface: 594.107	Positive charged surface: 274.291	Negative charged surface: 319.815	Volume: 337
Hydrophobic surface: 380.235	Hydrophilic surface: 213.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.