MMsINC Database Search


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MMsINC code: MMs01844671

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₅OS

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CC)-c2cccnc2)cc(Cl)c1

InChI:

InChI=1/C17H15Cl2N5OS/c1-2-24-16(11-4-3-5-20-9-11)22-23-17(24)26-10-15(25)21-14-7-12(18)6-13(19)8-14/h3-9H,2,10H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6078 kcal/mol

Physical Properties
Molecular Weight: 408.313 g/mol	logS: -6.72027	SlogP: 4.664	Reactive groups: 0

Topological Properties
Globularity: 0.0108977	Sterimol/B1: 2.35801	Sterimol/B2: 2.65873	Sterimol/B3: 3.35527
Sterimol/B4: 6.92072	Sterimol/L: 21.0351

Surface and Volume Properties
Accessible surface: 652.161	Positive charged surface: 329.972	Negative charged surface: 322.189	Volume: 345.25
Hydrophobic surface: 506.891	Hydrophilic surface: 145.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.