MMsINC Database Search


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MMsINC code: MMs02771868

Type: Neutral
Formula: C₂₁H₁₉N₃O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)c
c1

InChI:

InChI=1/C21H19N3O5S/c1-2-23(18-8-4-3-5-9-18)30(28,29)20-13-11-17(12-14-20)22-21(25)16-7-6-10-19(15-16)24(26)27/h3-15H,2H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.172 kcal/mol

Physical Properties
Molecular Weight: 425.465 g/mol	logS: -6.20973	SlogP: 4.0623	Reactive groups: 0

Topological Properties
Globularity: 0.0622352	Sterimol/B1: 2.42118	Sterimol/B2: 2.73786	Sterimol/B3: 5.51855
Sterimol/B4: 7.76206	Sterimol/L: 19.3238

Surface and Volume Properties
Accessible surface: 649.827	Positive charged surface: 301.227	Negative charged surface: 348.6	Volume: 373.875
Hydrophobic surface: 458.553	Hydrophilic surface: 191.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.