MMsINC Database Search


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MMsINC code: MMs01276072

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃O₅S

SMILES:

Clc1c(C)c(Cl)cnc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C17H17Cl2N3O5S/c1-10-13(18)8-20-16(15(10)19)21-14(23)9-27-17(24)11-4-6-12(7-5-11)28(25,26)22(2)3/h4-8H,9H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2164 kcal/mol

Physical Properties
Molecular Weight: 446.311 g/mol	logS: -4.35877	SlogP: 2.74262	Reactive groups: 0

Topological Properties
Globularity: 0.0204747	Sterimol/B1: 3.18083	Sterimol/B2: 4.10346	Sterimol/B3: 4.94985
Sterimol/B4: 4.99346	Sterimol/L: 20.8388

Surface and Volume Properties
Accessible surface: 682.466	Positive charged surface: 385.017	Negative charged surface: 297.449	Volume: 366.125
Hydrophobic surface: 529.787	Hydrophilic surface: 152.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.