MMsINC Database Search


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MMsINC code: MMs00115617

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₂S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1ccc(OC(C)C)cc1

InChI:

InChI=1/C16H16ClN3O2S/c1-10(2)22-13-6-3-11(4-7-13)15(21)20-16(23)19-14-8-5-12(17)9-18-14/h3-10H,1-2H3,(H2,18,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.43 kcal/mol

Physical Properties
Molecular Weight: 349.842 g/mol	logS: -5.31057	SlogP: 3.649	Reactive groups: 0

Topological Properties
Globularity: 0.0142877	Sterimol/B1: 2.09992	Sterimol/B2: 3.61901	Sterimol/B3: 4.51489
Sterimol/B4: 4.59797	Sterimol/L: 20.7463

Surface and Volume Properties
Accessible surface: 593.569	Positive charged surface: 322.006	Negative charged surface: 271.564	Volume: 312.625
Hydrophobic surface: 427.327	Hydrophilic surface: 166.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.