MMsINC Database Search


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MMsINC code: MMs01065287

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂S

SMILES:

Clc1cc(OC)c(NC(=O)c2cnc(SC)nc2C)cc1C

InChI:

InChI=1/C15H16ClN3O2S/c1-8-5-12(13(21-3)6-11(8)16)19-14(20)10-7-17-15(22-4)18-9(10)2/h5-7H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.383 kcal/mol

Physical Properties
Molecular Weight: 337.831 g/mol	logS: -5.1394	SlogP: 3.72964	Reactive groups: 0

Topological Properties
Globularity: 0.0271212	Sterimol/B1: 2.35371	Sterimol/B2: 2.71741	Sterimol/B3: 3.44491
Sterimol/B4: 8.44142	Sterimol/L: 17.3067

Surface and Volume Properties
Accessible surface: 574.978	Positive charged surface: 352.34	Negative charged surface: 222.638	Volume: 300.25
Hydrophobic surface: 474.838	Hydrophilic surface: 100.14

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.