MMsINC Database Search


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MMsINC code: MMs00218932

Type: Neutral
Formula: C₁₆H₁₄ClN₅O₂S

SMILES:

Clc1cc(NC(=O)CSc2nncn2-c2cccnc2)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.574 kcal/mol

Physical Properties
Molecular Weight: 375.84 g/mol	logS: -4.84735	SlogP: 3.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0258416	Sterimol/B1: 2.61996	Sterimol/B2: 3.10745	Sterimol/B3: 3.70056
Sterimol/B4: 8.18226	Sterimol/L: 17.2336

Surface and Volume Properties
Accessible surface: 617.662	Positive charged surface: 372.786	Negative charged surface: 244.876	Volume: 323.75
Hydrophobic surface: 486.002	Hydrophilic surface: 131.66

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.