MMsINC Database Search


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MMsINC code: MMs01235312

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1cccc(NC(=O)CSc2nnc(n2C)-c2ccncc2)c1C

InChI:

InChI=1/C17H16ClN5OS/c1-11-13(18)4-3-5-14(11)20-15(24)10-25-17-22-21-16(23(17)2)12-6-8-19-9-7-12/h3-9H,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7808 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -5.81924	SlogP: 3.92892	Reactive groups: 0

Topological Properties
Globularity: 0.00990262	Sterimol/B1: 2.03173	Sterimol/B2: 2.52012	Sterimol/B3: 3.1615
Sterimol/B4: 6.68678	Sterimol/L: 20.2534

Surface and Volume Properties
Accessible surface: 614.901	Positive charged surface: 362.489	Negative charged surface: 252.412	Volume: 332.375
Hydrophobic surface: 489.935	Hydrophilic surface: 124.966

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.