MMsINC Database Search


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MMsINC code: MMs00528291

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

S(Cc1ccccc1)c1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H18N2O3S/c1-15-7-9-17(10-8-15)22-21(24)19-12-11-18(23(25)26)13-20(19)27-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.057 kcal/mol

Physical Properties
Molecular Weight: 378.452 g/mol	logS: -7.40832	SlogP: 5.71422	Reactive groups: 0

Topological Properties
Globularity: 0.0472443	Sterimol/B1: 3.42937	Sterimol/B2: 3.88872	Sterimol/B3: 4.09257
Sterimol/B4: 10.4144	Sterimol/L: 16.0918

Surface and Volume Properties
Accessible surface: 652.494	Positive charged surface: 324.947	Negative charged surface: 327.547	Volume: 352.25
Hydrophobic surface: 521.375	Hydrophilic surface: 131.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.