MMsINC Database Search


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MMsINC code: MMs00211571

Type: Neutral
Formula: C₁₆H₁₄ClN₅OS

SMILES:

Clc1ccccc1NC(=O)CSc1nnc(n1C)-c1ccncc1

InChI:

InChI=1/C16H14ClN5OS/c1-22-15(11-6-8-18-9-7-11)20-21-16(22)24-10-14(23)19-13-5-3-2-4-12(13)17/h2-9H,10H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4908 kcal/mol

Physical Properties
Molecular Weight: 359.841 g/mol	logS: -5.65877	SlogP: 3.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0065134	Sterimol/B1: 2.05395	Sterimol/B2: 2.1191	Sterimol/B3: 3.05052
Sterimol/B4: 6.87372	Sterimol/L: 19.7397

Surface and Volume Properties
Accessible surface: 591.301	Positive charged surface: 341.196	Negative charged surface: 250.105	Volume: 314.625
Hydrophobic surface: 469.487	Hydrophilic surface: 121.814

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.