MMsINC Database Search


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MMsINC code: MMs00877217

Type: Neutral
Formula: C₂₀H₂₁ClN₄O₃S

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)CCCN2C(=O)c3sccc3NC2=O)cc1

InChI:

InChI=1/C20H21ClN4O3S/c21-14-3-5-15(6-4-14)23-9-11-24(12-10-23)17(26)2-1-8-25-19(27)18-16(7-13-29-18)22-20(25)28/h3-7,13H,1-2,8-12H2,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.052 kcal/mol

Physical Properties
Molecular Weight: 432.932 g/mol	logS: -4.39373	SlogP: 3.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0517416	Sterimol/B1: 2.82757	Sterimol/B2: 3.33165	Sterimol/B3: 5.04226
Sterimol/B4: 5.07647	Sterimol/L: 22.8697

Surface and Volume Properties
Accessible surface: 681.131	Positive charged surface: 376.648	Negative charged surface: 304.483	Volume: 377.75
Hydrophobic surface: 540.769	Hydrophilic surface: 140.362

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.