MMsINC Database Search


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MMsINC code: MMs03156657

Type: Neutral
Formula: C₁₇H₁₉FN₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1)c1ccc(F)cc1

InChI:

InChI=1/C17H19FN4O4S/c1-19-16-12-14(4-7-17(16)22(23)24)20-8-10-21(11-9-20)27(25,26)15-5-2-13(18)3-6-15/h2-7,12,19H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.037 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.0507	SlogP: 2.2865	Reactive groups: 0

Topological Properties
Globularity: 0.0424744	Sterimol/B1: 2.20922	Sterimol/B2: 2.73958	Sterimol/B3: 4.82848
Sterimol/B4: 7.29644	Sterimol/L: 18.3161

Surface and Volume Properties
Accessible surface: 607.789	Positive charged surface: 341.551	Negative charged surface: 266.238	Volume: 334.5
Hydrophobic surface: 452.461	Hydrophilic surface: 155.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.