MMsINC Database Search


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MMsINC code: MMs02157682

Type: Neutral
Formula: C₁₈H₁₅ClFN₃O₄S

SMILES:

Clc1cccc(F)c1Cc1c(n(S(=O)(=O)c2ccccc2[N+](=O)[O-])nc1C)C

InChI:

InChI=1/C18H15ClFN3O4S/c1-11-13(10-14-15(19)6-5-7-16(14)20)12(2)22(21-11)28(26,27)18-9-4-3-8-17(18)23(24)25/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.929 kcal/mol

Physical Properties
Molecular Weight: 423.852 g/mol	logS: -6.01109	SlogP: 4.02841	Reactive groups: 0

Topological Properties
Globularity: 0.30846	Sterimol/B1: 2.30369	Sterimol/B2: 4.00747	Sterimol/B3: 5.45672
Sterimol/B4: 8.3926	Sterimol/L: 12.7085

Surface and Volume Properties
Accessible surface: 569.342	Positive charged surface: 253.885	Negative charged surface: 315.457	Volume: 340.25
Hydrophobic surface: 457.458	Hydrophilic surface: 111.884

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.