MMsINC Database Search


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MMsINC code: MMs00557474

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccc(cc1)-c1ccccc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C21H20N2O4S/c1-15-8-13-20(14-21(15)23(24)25)28(26,27)22-16(2)17-9-11-19(12-10-17)18-6-4-3-5-7-18/h3-14,16,22H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4094 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -6.69505	SlogP: 4.70522	Reactive groups: 0

Topological Properties
Globularity: 0.0408377	Sterimol/B1: 2.22089	Sterimol/B2: 4.62044	Sterimol/B3: 4.72126
Sterimol/B4: 5.99085	Sterimol/L: 19.9974

Surface and Volume Properties
Accessible surface: 636.301	Positive charged surface: 280.84	Negative charged surface: 344.651	Volume: 362.125
Hydrophobic surface: 474.855	Hydrophilic surface: 161.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.