MMsINC Database Search


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MMsINC code: MMs01027133

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂S

SMILES:

Clc1ccc(Sc2c3c([nH]c2C(=O)N2CCC(CC2)C(=O)N)cccc3)cc1

InChI:

InChI=1/C21H20ClN3O2S/c22-14-5-7-15(8-6-14)28-19-16-3-1-2-4-17(16)24-18(19)21(27)25-11-9-13(10-12-25)20(23)26/h1-8,13,24H,9-12H2,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4488 kcal/mol

Physical Properties
Molecular Weight: 413.929 g/mol	logS: -6.03481	SlogP: 4.31	Reactive groups: 0

Topological Properties
Globularity: 0.193727	Sterimol/B1: 2.33005	Sterimol/B2: 3.09871	Sterimol/B3: 6.03131
Sterimol/B4: 10.0213	Sterimol/L: 14.1224

Surface and Volume Properties
Accessible surface: 641.154	Positive charged surface: 354.994	Negative charged surface: 284.243	Volume: 373
Hydrophobic surface: 494.884	Hydrophilic surface: 146.27

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.