MMsINC Database Search


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MMsINC code: MMs01007135

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nn(S(=O)(=O)c2ccc(cc2)C)c(N)c1

InChI:

InChI=1/C16H14ClN3O2S/c1-11-2-8-14(9-3-11)23(21,22)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.223 kcal/mol

Physical Properties
Molecular Weight: 347.826 g/mol	logS: -5.39741	SlogP: 3.33112	Reactive groups: 0

Topological Properties
Globularity: 0.096637	Sterimol/B1: 2.45189	Sterimol/B2: 2.58139	Sterimol/B3: 6.15028
Sterimol/B4: 7.08163	Sterimol/L: 17.037

Surface and Volume Properties
Accessible surface: 571.863	Positive charged surface: 253.161	Negative charged surface: 318.702	Volume: 300.25
Hydrophobic surface: 454.662	Hydrophilic surface: 117.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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.