MMsINC Database Search


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MMsINC code: MMs00235769

Type: Tautomer
Formula: C₂₁H₂₃ClN₄S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=S)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H23ClN4S/c1-13-9-14(2)11-17(10-13)23-21(27)26-7-5-15(6-8-26)20-24-18-4-3-16(22)12-19(18)25-20/h3-4,9-12,15H,5-8H2,1-2H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2598 kcal/mol

Physical Properties
Molecular Weight: 398.962 g/mol	logS: -6.96574	SlogP: 5.40954	Reactive groups: 0

Topological Properties
Globularity: 0.0330363	Sterimol/B1: 2.92707	Sterimol/B2: 3.07484	Sterimol/B3: 4.46482
Sterimol/B4: 7.06494	Sterimol/L: 21.104

Surface and Volume Properties
Accessible surface: 675.83	Positive charged surface: 386.824	Negative charged surface: 289.006	Volume: 375.5
Hydrophobic surface: 582.356	Hydrophilic surface: 93.474

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00235768
ASINEX-ZINC01327211