MMsINC Database Search


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MMsINC code: MMs02775180

Type: Neutral
Formula: C₂₁H₁₉N₃O₅S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1

InChI:

InChI=1/C21H19N3O5S/c25-21(17-7-4-8-19(15-17)24(26)27)23-18-9-11-20(12-10-18)30(28,29)22-14-13-16-5-2-1-3-6-16/h1-12,15,22H,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0414 kcal/mol

Physical Properties
Molecular Weight: 425.465 g/mol	logS: -5.81245	SlogP: 3.36807	Reactive groups: 0

Topological Properties
Globularity: 0.0362684	Sterimol/B1: 2.46238	Sterimol/B2: 3.58644	Sterimol/B3: 3.6563
Sterimol/B4: 9.30727	Sterimol/L: 20.8205

Surface and Volume Properties
Accessible surface: 693.089	Positive charged surface: 328.68	Negative charged surface: 364.409	Volume: 375.25
Hydrophobic surface: 491.788	Hydrophilic surface: 201.301

Pharmacophoric Properties
Hydrogen bond donors: 2	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.