MMsINC Database Search


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MMsINC code: MMs01400478

Type: Neutral
Formula: C₁₉H₁₉NO₆S

SMILES:

S(CC(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19NO6S/c1-12-3-4-17(5-13(12)2)27-10-18(21)25-9-15-7-16(20(22)23)6-14-8-24-11-26-19(14)15/h3-7H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3229 kcal/mol

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -6.34134	SlogP: 4.44644	Reactive groups: 1

Topological Properties
Globularity: 0.00705186	Sterimol/B1: 2.55472	Sterimol/B2: 2.67026	Sterimol/B3: 4.62799
Sterimol/B4: 6.43426	Sterimol/L: 19.4552

Surface and Volume Properties
Accessible surface: 655.442	Positive charged surface: 369.379	Negative charged surface: 286.063	Volume: 345.625
Hydrophobic surface: 445.367	Hydrophilic surface: 210.075

Pharmacophoric Properties
Hydrogen bond donors: 0	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.