MMsINC Database Search


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MMsINC code: MMs01451530

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₅S₂

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(S(=O)(=O)N)cc2)C)cc1

InChI:

InChI=1/C17H20ClN3O5S2/c1-21(28(25,26)16-8-4-14(18)5-9-16)12-17(22)20-11-10-13-2-6-15(7-3-13)27(19,23)24/h2-9H,10-12H2,1H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7298 kcal/mol

Physical Properties
Molecular Weight: 445.948 g/mol	logS: -4.26128	SlogP: 0.96677	Reactive groups: 0

Topological Properties
Globularity: 0.0335826	Sterimol/B1: 2.00899	Sterimol/B2: 3.44182	Sterimol/B3: 4.28624
Sterimol/B4: 7.14658	Sterimol/L: 22.7124

Surface and Volume Properties
Accessible surface: 691.359	Positive charged surface: 358.583	Negative charged surface: 332.775	Volume: 367.625
Hydrophobic surface: 464.126	Hydrophilic surface: 227.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01451531
ENAMINE-ZINC03452306