MMsINC Database Search


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MMsINC code: MMs01848749

Type: Neutral
Formula: C₁₉H₁₈ClN₅OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2CC=C)-c2ncccc2)cc1

InChI:

InChI=1/C19H18ClN5OS/c1-3-10-25-18(16-6-4-5-9-21-16)23-24-19(25)27-12-17(26)22-15-8-7-14(20)11-13(15)2/h3-9,11H,1,10,12H2,2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6049 kcal/mol

Physical Properties
Molecular Weight: 399.906 g/mol	logS: -6.28427	SlogP: 4.48512	Reactive groups: 0

Topological Properties
Globularity: 0.0240552	Sterimol/B1: 2.44042	Sterimol/B2: 2.96031	Sterimol/B3: 4.02651
Sterimol/B4: 6.88805	Sterimol/L: 21.4432

Surface and Volume Properties
Accessible surface: 660.222	Positive charged surface: 352.581	Negative charged surface: 307.641	Volume: 363.25
Hydrophobic surface: 504.703	Hydrophilic surface: 155.519

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.