MMsINC Database Search


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MMsINC code: MMs00443663

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CN2c3c(scc3)C(=O)N(C)C2=O)ccc1C

InChI:

InChI=1/C16H14ClN3O3S/c1-9-3-4-10(7-11(9)17)18-13(21)8-20-12-5-6-24-14(12)15(22)19(2)16(20)23/h3-7H,8H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1585 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -4.42378	SlogP: 3.36062	Reactive groups: 0

Topological Properties
Globularity: 0.0906429	Sterimol/B1: 3.12578	Sterimol/B2: 4.01413	Sterimol/B3: 5.03828
Sterimol/B4: 6.56961	Sterimol/L: 15.3754

Surface and Volume Properties
Accessible surface: 574.315	Positive charged surface: 294.352	Negative charged surface: 279.963	Volume: 306.5
Hydrophobic surface: 465.516	Hydrophilic surface: 108.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.