MMsINC Database Search


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MMsINC code: MMs00895643

Type: Neutral
Formula: C₂₃H₂₀ClN₃S

SMILES:

Clc1ccccc1CSc1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C23H20ClN3S/c24-20-12-6-4-10-18(20)16-28-23-26-21-13-7-5-11-19(21)22(27-23)25-15-14-17-8-2-1-3-9-17/h1-13H,14-16H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7795 kcal/mol

Physical Properties
Molecular Weight: 405.953 g/mol	logS: -8.19684	SlogP: 6.49647	Reactive groups: 0

Topological Properties
Globularity: 0.0592054	Sterimol/B1: 2.46307	Sterimol/B2: 3.65225	Sterimol/B3: 4.71745
Sterimol/B4: 11.3093	Sterimol/L: 17.2472

Surface and Volume Properties
Accessible surface: 708.666	Positive charged surface: 372.127	Negative charged surface: 330.584	Volume: 387.75
Hydrophobic surface: 624.575	Hydrophilic surface: 84.091

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.