MMsINC Database Search


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MMsINC code: MMs01756160

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₄S

SMILES:

Clc1ccccc1Cn1c2c(nc1SCC(O)CO)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H17ClN4O4S/c1-20-13-12(14(24)19-15(20)25)21(6-9-4-2-3-5-11(9)17)16(18-13)26-8-10(23)7-22/h2-5,10,22-23H,6-8H2,1H3,(H,19,24,25)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5067 kcal/mol

Physical Properties
Molecular Weight: 396.855 g/mol	logS: -4.51457	SlogP: 1.5961	Reactive groups: 0

Topological Properties
Globularity: 0.111224	Sterimol/B1: 2.24391	Sterimol/B2: 2.75834	Sterimol/B3: 4.66782
Sterimol/B4: 10.7739	Sterimol/L: 14.4396

Surface and Volume Properties
Accessible surface: 600.075	Positive charged surface: 383.919	Negative charged surface: 216.156	Volume: 334.875
Hydrophobic surface: 356.799	Hydrophilic surface: 243.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.