MMsINC Database Search


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MMsINC code: MMs02950101

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₅S

SMILES:

Clc1ccc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)cc1C(OC)=O

InChI:

InChI=1/C17H17ClN4O5S/c1-3-27-16(25)11-7-20-17(22-14(11)19)28-8-13(23)21-9-4-5-12(18)10(6-9)15(24)26-2/h4-7H,3,8H2,1-2H3,(H,21,23)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7898 kcal/mol

Physical Properties
Molecular Weight: 424.865 g/mol	logS: -5.76441	SlogP: 2.4063	Reactive groups: 0

Topological Properties
Globularity: 0.0161621	Sterimol/B1: 2.47439	Sterimol/B2: 3.32727	Sterimol/B3: 3.82713
Sterimol/B4: 7.31552	Sterimol/L: 21.352

Surface and Volume Properties
Accessible surface: 701.494	Positive charged surface: 458.933	Negative charged surface: 242.561	Volume: 355.875
Hydrophobic surface: 441.22	Hydrophilic surface: 260.274

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: no related molecules available.