MMsINC Database Search


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MMsINC code: MMs00247448

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)CN1C(=Nc2c(cc(NC(=O)c3sccc3)cc2)C1=O)C

InChI:

InChI=1/C21H16ClN3O2S/c1-13-23-18-9-8-16(24-20(26)19-3-2-10-28-19)11-17(18)21(27)25(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.335 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -6.37167	SlogP: 5.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0594561	Sterimol/B1: 2.95267	Sterimol/B2: 3.23926	Sterimol/B3: 5.18304
Sterimol/B4: 8.18801	Sterimol/L: 18.4672

Surface and Volume Properties
Accessible surface: 639.981	Positive charged surface: 295.8	Negative charged surface: 344.182	Volume: 363.25
Hydrophobic surface: 549.162	Hydrophilic surface: 90.819

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.