MMsINC Database Search


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MMsINC code: MMs02104565

Type: Neutral
Formula: C₁₄H₁₂ClN₅S

SMILES:

Clc1nc(nc(Nc2scc(n2)-c2ccc(cc2)C)c1)N

InChI:

InChI=1/C14H12ClN5S/c1-8-2-4-9(5-3-8)10-7-21-14(17-10)20-12-6-11(15)18-13(16)19-12/h2-7H,1H3,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.32342 kcal/mol

Physical Properties
Molecular Weight: 317.804 g/mol	logS: -5.92796	SlogP: 3.88772	Reactive groups: 0

Topological Properties
Globularity: 0.00273518	Sterimol/B1: 2.19204	Sterimol/B2: 2.50383	Sterimol/B3: 4.05507
Sterimol/B4: 4.56127	Sterimol/L: 17.8584

Surface and Volume Properties
Accessible surface: 541.46	Positive charged surface: 275.857	Negative charged surface: 265.604	Volume: 274.375
Hydrophobic surface: 388.992	Hydrophilic surface: 152.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.