MMsINC Database Search


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MMsINC code: MMs03122222

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)c2sccc2)CC)c1C

InChI:

InChI=1/C19H20ClN3O3S/c1-3-21(19(26)16-8-5-9-27-16)10-17(24)22-11-18(25)23(12-22)15-7-4-6-14(20)13(15)2/h4-9H,3,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.272 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -4.26502	SlogP: 3.00492	Reactive groups: 0

Topological Properties
Globularity: 0.0532753	Sterimol/B1: 2.25281	Sterimol/B2: 3.68823	Sterimol/B3: 3.75972
Sterimol/B4: 6.94013	Sterimol/L: 19.1785

Surface and Volume Properties
Accessible surface: 647.197	Positive charged surface: 337.209	Negative charged surface: 309.988	Volume: 362.25
Hydrophobic surface: 519.758	Hydrophilic surface: 127.439

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.