MMsINC Database Search


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MMsINC code: MMs01015431

Type: Neutral
Formula: C₂₁H₁₈ClN₃OS

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1SCc1cc(OC)ccc1)ccnc2

InChI:

InChI=1/C21H18ClN3OS/c1-26-18-4-2-3-16(11-18)14-27-21-24-19-9-10-23-12-20(19)25(21)13-15-5-7-17(22)8-6-15/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8363 kcal/mol

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -6.38406	SlogP: 5.9667	Reactive groups: 0

Topological Properties
Globularity: 0.0737562	Sterimol/B1: 2.52687	Sterimol/B2: 4.85927	Sterimol/B3: 6.25133
Sterimol/B4: 6.90125	Sterimol/L: 16.1909

Surface and Volume Properties
Accessible surface: 655.437	Positive charged surface: 395.361	Negative charged surface: 260.076	Volume: 368.125
Hydrophobic surface: 573.86	Hydrophilic surface: 81.577

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.