MMsINC Database Search


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MMsINC code: MMs00142928

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₃S

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1SCC(O)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H17ClN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-3-5-11(17)6-4-10/h3-6,9,22H,7-8H2,1-2H3,(H,19,23,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.91633 kcal/mol

Physical Properties
Molecular Weight: 380.856 g/mol	logS: -5.04432	SlogP: 2.6237	Reactive groups: 0

Topological Properties
Globularity: 0.119654	Sterimol/B1: 3.89761	Sterimol/B2: 4.42259	Sterimol/B3: 5.92672
Sterimol/B4: 7.48145	Sterimol/L: 14.251

Surface and Volume Properties
Accessible surface: 599.963	Positive charged surface: 361.105	Negative charged surface: 238.857	Volume: 328.875
Hydrophobic surface: 379.508	Hydrophilic surface: 220.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.