MMsINC Database Search


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MMsINC code: MMs02765072

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)C(C(=O)Nc2cccnc2)C)cc1

InChI:

InChI=1/C15H16ClN3O3S/c1-11(15(20)18-13-4-3-9-17-10-13)19(23(2,21)22)14-7-5-12(16)6-8-14/h3-11H,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8307 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -3.09823	SlogP: 2.5282	Reactive groups: 0

Topological Properties
Globularity: 0.297557	Sterimol/B1: 2.13988	Sterimol/B2: 4.29495	Sterimol/B3: 6.99642
Sterimol/B4: 7.34412	Sterimol/L: 13.6618

Surface and Volume Properties
Accessible surface: 549.169	Positive charged surface: 290.396	Negative charged surface: 258.773	Volume: 303.875
Hydrophobic surface: 434.247	Hydrophilic surface: 114.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.