MMsINC Database Search


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MMsINC code: MMs02347161

Type: Neutral
Formula: C₁₈H₂₁N₃O₆S

SMILES:

S(=O)(=O)(c1ccc(NC(=O)CNCCCOC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O6S/c1-27-12-2-11-19-13-18(22)20-14-3-7-16(8-4-14)28(25,26)17-9-5-15(6-10-17)21(23)24/h3-10,19H,2,11-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.095 kcal/mol

Physical Properties
Molecular Weight: 407.447 g/mol	logS: -4.4531	SlogP: 1.9922	Reactive groups: 0

Topological Properties
Globularity: 0.0373161	Sterimol/B1: 4.05912	Sterimol/B2: 4.48069	Sterimol/B3: 4.64437
Sterimol/B4: 5.27784	Sterimol/L: 23.2122

Surface and Volume Properties
Accessible surface: 690.396	Positive charged surface: 408.195	Negative charged surface: 282.201	Volume: 359
Hydrophobic surface: 478.931	Hydrophilic surface: 211.465

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.