MMsINC Database Search


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MMsINC code: MMs01893407

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS

SMILES:

Clc1cc(NC(=O)N(c2ncccc2C)C=2SC(CN=2)(C)C)ccc1

InChI:

InChI=1/C18H19ClN4OS/c1-12-6-5-9-20-15(12)23(17-21-11-18(2,3)25-17)16(24)22-14-8-4-7-13(19)10-14/h4-10H,11H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.361 kcal/mol

Physical Properties
Molecular Weight: 374.896 g/mol	logS: -5.42712	SlogP: 4.96332	Reactive groups: 0

Topological Properties
Globularity: 0.139412	Sterimol/B1: 2.05567	Sterimol/B2: 4.94328	Sterimol/B3: 6.32802
Sterimol/B4: 8.67033	Sterimol/L: 14.8785

Surface and Volume Properties
Accessible surface: 618.995	Positive charged surface: 349.903	Negative charged surface: 269.093	Volume: 341.25
Hydrophobic surface: 524.807	Hydrophilic surface: 94.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.