MMsINC Database Search


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MMsINC code: MMs00215548

Type: Neutral
Formula: C₁₇H₁₆ClN₅OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2CC)-c2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6937 kcal/mol

Physical Properties
Molecular Weight: 373.868 g/mol	logS: -5.98598	SlogP: 4.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0107028	Sterimol/B1: 2.23264	Sterimol/B2: 2.47396	Sterimol/B3: 3.36855
Sterimol/B4: 6.89212	Sterimol/L: 20.8841

Surface and Volume Properties
Accessible surface: 612.197	Positive charged surface: 350.767	Negative charged surface: 261.43	Volume: 331.125
Hydrophobic surface: 469.884	Hydrophilic surface: 142.313

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.