MMsINC Database Search


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MMsINC code: MMs01572150

Type: Neutral
Formula: C₂₁H₁₇ClN₄S

SMILES:

Clc1ccc(cc1)CSc1nnc(n1Cc1ccccc1)-c1cccnc1

InChI:

InChI=1/C21H17ClN4S/c22-19-10-8-17(9-11-19)15-27-21-25-24-20(18-7-4-12-23-13-18)26(21)14-16-5-2-1-3-6-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8415 kcal/mol

Physical Properties
Molecular Weight: 392.914 g/mol	logS: -7.19814	SlogP: 5.8669	Reactive groups: 0

Topological Properties
Globularity: 0.0664089	Sterimol/B1: 2.41328	Sterimol/B2: 3.22464	Sterimol/B3: 4.02572
Sterimol/B4: 8.03534	Sterimol/L: 19.159

Surface and Volume Properties
Accessible surface: 638.975	Positive charged surface: 329.055	Negative charged surface: 309.921	Volume: 364
Hydrophobic surface: 550.937	Hydrophilic surface: 88.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.