MMsINC Database Search


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MMsINC code: MMs02776999

Type: Neutral
Formula: C₂₁H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)
C

InChI:

InChI=1/C21H18N2O5S/c1-15-5-11-20(12-6-15)29(27,28)14-16-7-9-17(10-8-16)21(24)22-18-3-2-4-19(13-18)23(25)26/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)=115.69 kcal/mol

Physical Properties
Molecular Weight: 410.45 g/mol	logS: -6.52761	SlogP: 4.39582	Reactive groups: 0

Topological Properties
Globularity: 0.0186286	Sterimol/B1: 3.22449	Sterimol/B2: 3.53656	Sterimol/B3: 3.93244
Sterimol/B4: 4.88134	Sterimol/L: 22.0122

Surface and Volume Properties
Accessible surface: 684.333	Positive charged surface: 322.684	Negative charged surface: 361.649	Volume: 363.5
Hydrophobic surface: 512.509	Hydrophilic surface: 171.824

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.