MMsINC Database Search


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MMsINC code: MMs00187651

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)C)CC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C15H16ClN3O3S/c1-23(21,22)19(14-6-4-13(16)5-7-14)11-15(20)18-10-12-3-2-8-17-9-12/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3939 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -2.71506	SlogP: 2.0838	Reactive groups: 0

Topological Properties
Globularity: 0.0438355	Sterimol/B1: 2.34352	Sterimol/B2: 2.48076	Sterimol/B3: 4.12325
Sterimol/B4: 9.18657	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 574.564	Positive charged surface: 311.859	Negative charged surface: 262.705	Volume: 306.375
Hydrophobic surface: 460.157	Hydrophilic surface: 114.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.