MMsINC Database Search


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MMsINC code: MMs03615345

Type: Neutral
Formula: C₂₂H₂₂ClN₃OS

SMILES:

Clc1ccc(NC(=S)N(Cc2ccc(OCC)cc2)Cc2cccnc2)cc1

InChI:

InChI=1/C22H22ClN3OS/c1-2-27-21-11-5-17(6-12-21)15-26(16-18-4-3-13-24-14-18)22(28)25-20-9-7-19(23)8-10-20/h3-14H,2,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.387 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -6.16532	SlogP: 6.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0824249	Sterimol/B1: 3.0829	Sterimol/B2: 4.93693	Sterimol/B3: 6.31132
Sterimol/B4: 7.88459	Sterimol/L: 17.5487

Surface and Volume Properties
Accessible surface: 683.445	Positive charged surface: 390.734	Negative charged surface: 292.711	Volume: 392.125
Hydrophobic surface: 584.272	Hydrophilic surface: 99.173

Pharmacophoric Properties
Hydrogen bond donors: 1	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.