MMsINC Database Search


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MMsINC code: MMs00657163

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C21H18N2O3S/c1-15-5-11-20(12-6-15)27-14-16-7-9-17(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)=105.636 kcal/mol

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

Topological Properties
Globularity: 0.024947	Sterimol/B1: 3.54759	Sterimol/B2: 3.59522	Sterimol/B3: 4.06166
Sterimol/B4: 5.10659	Sterimol/L: 22.0304

Surface and Volume Properties
Accessible surface: 658.435	Positive charged surface: 315.642	Negative charged surface: 342.793	Volume: 353.625
Hydrophobic surface: 506.703	Hydrophilic surface: 151.732

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.