MMsINC Database Search


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MMsINC code: MMs00657447

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₄S

SMILES:

Clc1cc(NC(=O)CSc2nc(N)c(cn2)C(OCC)=O)ccc1OC

InChI:

InChI=1/C16H17ClN4O4S/c1-3-25-15(23)10-7-19-16(21-14(10)18)26-8-13(22)20-9-4-5-12(24-2)11(17)6-9/h4-7H,3,8H2,1-2H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6233 kcal/mol

Physical Properties
Molecular Weight: 396.855 g/mol	logS: -5.43306	SlogP: 2.6283	Reactive groups: 0

Topological Properties
Globularity: 0.0108217	Sterimol/B1: 2.6254	Sterimol/B2: 2.67297	Sterimol/B3: 3.72843
Sterimol/B4: 7.87861	Sterimol/L: 22.0097

Surface and Volume Properties
Accessible surface: 671.179	Positive charged surface: 437.476	Negative charged surface: 233.704	Volume: 340.5
Hydrophobic surface: 438.708	Hydrophilic surface: 232.471

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.