MMsINC Database Search


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MMsINC code: MMs01090174

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS

SMILES:

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

InChI:

InChI=1/C17H17ClN4OS/c1-11-5-4-8-19-15(11)22(17-20-10-12(2)24-17)16(23)21-14-7-3-6-13(18)9-14/h3-9,12H,10H2,1-2H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4234 kcal/mol

Physical Properties
Molecular Weight: 360.869 g/mol	logS: -5.09991	SlogP: 4.57322	Reactive groups: 0

Topological Properties
Globularity: 0.126618	Sterimol/B1: 2.20369	Sterimol/B2: 5.55757	Sterimol/B3: 5.88381
Sterimol/B4: 7.49173	Sterimol/L: 14.5991

Surface and Volume Properties
Accessible surface: 594.393	Positive charged surface: 339.965	Negative charged surface: 254.428	Volume: 325.25
Hydrophobic surface: 507.544	Hydrophilic surface: 86.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.