MMsINC Database Search


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MMsINC code: MMs00266581

Type: Neutral
Formula: C₁₅H₂₃ClN₄O₃S

SMILES:

ClCC(O)CSc1nc2N(C)C(=O)NC(=O)c2n1CCCCCC

InChI:

InChI=1/C15H23ClN4O3S/c1-3-4-5-6-7-20-11-12(19(2)14(23)18-13(11)22)17-15(20)24-9-10(21)8-16/h10,21H,3-9H2,1-2H3,(H,18,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.2042 kcal/mol

Physical Properties
Molecular Weight: 374.893 g/mol	logS: -5.05484	SlogP: 2.7212	Reactive groups: 1

Topological Properties
Globularity: 0.0644294	Sterimol/B1: 2.20987	Sterimol/B2: 4.4773	Sterimol/B3: 6.59176
Sterimol/B4: 8.31706	Sterimol/L: 15.9919

Surface and Volume Properties
Accessible surface: 647.228	Positive charged surface: 437.71	Negative charged surface: 209.518	Volume: 337.625
Hydrophobic surface: 356.432	Hydrophilic surface: 290.796

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.