MMsINC Database Search


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MMsINC code: MMs02883028

Type: Neutral
Formula: C₂₂H₁₅ClN₂OS

SMILES:

Clc1ccc(cc1)C(=O)c1sc(nc1-c1ccccc1)Nc1ccccc1

InChI:

InChI=1/C22H15ClN2OS/c23-17-13-11-16(12-14-17)20(26)21-19(15-7-3-1-4-8-15)25-22(27-21)24-18-9-5-2-6-10-18/h1-14H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.789 kcal/mol

Physical Properties
Molecular Weight: 390.894 g/mol	logS: -7.83177	SlogP: 6.4381	Reactive groups: 0

Topological Properties
Globularity: 0.128495	Sterimol/B1: 2.097	Sterimol/B2: 4.13196	Sterimol/B3: 4.30726
Sterimol/B4: 9.85588	Sterimol/L: 15.3684

Surface and Volume Properties
Accessible surface: 639.805	Positive charged surface: 305.912	Negative charged surface: 333.894	Volume: 358.5
Hydrophobic surface: 572.106	Hydrophilic surface: 67.699

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.