MMsINC Database Search


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MMsINC code: MMs01683565

Type: Neutral
Formula: C₁₅H₁₄ClN₅OS₂

SMILES:

Clc1ccccc1CNC(=O)CSc1nnc(n1N)-c1sccc1

InChI:

InChI=1/C15H14ClN5OS2/c16-11-5-2-1-4-10(11)8-18-13(22)9-24-15-20-19-14(21(15)17)12-6-3-7-23-12/h1-7H,8-9,17H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3052 kcal/mol

Physical Properties
Molecular Weight: 379.896 g/mol	logS: -6.56942	SlogP: 3.0487	Reactive groups: 0

Topological Properties
Globularity: 0.0277259	Sterimol/B1: 2.46159	Sterimol/B2: 3.14454	Sterimol/B3: 5.11402
Sterimol/B4: 5.84418	Sterimol/L: 20.5377

Surface and Volume Properties
Accessible surface: 622.049	Positive charged surface: 294.649	Negative charged surface: 327.4	Volume: 322.625
Hydrophobic surface: 445.297	Hydrophilic surface: 176.752

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.