MMsINC Database Search


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MMsINC code: MMs01282854

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nncn1-c1ccccc1OC

InChI:

InChI=1/C16H14ClN5O2S/c1-24-13-5-3-2-4-12(13)22-10-19-21-16(22)25-9-15(23)20-14-7-6-11(17)8-18-14/h2-8,10H,9H2,1H3,(H,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5538 kcal/mol

Physical Properties
Molecular Weight: 375.84 g/mol	logS: -5.15861	SlogP: 3.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0731428	Sterimol/B1: 2.36407	Sterimol/B2: 2.52718	Sterimol/B3: 6.51283
Sterimol/B4: 7.39979	Sterimol/L: 17.4186

Surface and Volume Properties
Accessible surface: 622.535	Positive charged surface: 366.613	Negative charged surface: 255.921	Volume: 325
Hydrophobic surface: 489.662	Hydrophilic surface: 132.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.