MMsINC Database Search


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MMsINC code: MMs02041763

Type: Neutral
Formula: C₁₉H₁₅ClN₆OS

SMILES:

Clc1ccccc1CNC(=O)CSC1=Nn2c(nnc2-c2ncccc2)C=C1

InChI:

InChI=1/C19H15ClN6OS/c20-14-6-2-1-5-13(14)11-22-17(27)12-28-18-9-8-16-23-24-19(26(16)25-18)15-7-3-4-10-21-15/h1-10H,11-12H2,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9478 kcal/mol

Physical Properties
Molecular Weight: 410.889 g/mol	logS: -5.99439	SlogP: 3.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0375049	Sterimol/B1: 2.40832	Sterimol/B2: 5.75945	Sterimol/B3: 5.89013
Sterimol/B4: 6.89096	Sterimol/L: 16.6041

Surface and Volume Properties
Accessible surface: 660.231	Positive charged surface: 334.755	Negative charged surface: 325.476	Volume: 359.125
Hydrophobic surface: 514.195	Hydrophilic surface: 146.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.