MMsINC Database Search


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MMsINC code: MMs01609014

Type: Neutral
Formula: C₁₆H₁₅ClN₆OS

SMILES:

Clc1ccc(nc1)NC(=O)CSc1nnnn1-c1c(cccc1C)C

InChI:

InChI=1/C16H15ClN6OS/c1-10-4-3-5-11(2)15(10)23-16(20-21-22-23)25-9-14(24)19-13-7-6-12(17)8-18-13/h3-8H,9H2,1-2H3,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.028 kcal/mol

Physical Properties
Molecular Weight: 374.856 g/mol	logS: -4.78125	SlogP: 3.05834	Reactive groups: 0

Topological Properties
Globularity: 0.0670345	Sterimol/B1: 2.52342	Sterimol/B2: 3.83904	Sterimol/B3: 5.95714
Sterimol/B4: 5.96595	Sterimol/L: 17.7161

Surface and Volume Properties
Accessible surface: 606.017	Positive charged surface: 298.099	Negative charged surface: 275.952	Volume: 327.375
Hydrophobic surface: 492.718	Hydrophilic surface: 113.299

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.