MMsINC Database Search


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MMsINC code: MMs00443085

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CN2c3c(scc3)C(=O)N(CC)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4755 kcal/mol

Physical Properties
Molecular Weight: 363.825 g/mol	logS: -4.59052	SlogP: 3.4423	Reactive groups: 0

Topological Properties
Globularity: 0.0971927	Sterimol/B1: 2.3899	Sterimol/B2: 3.15361	Sterimol/B3: 4.34973
Sterimol/B4: 8.18941	Sterimol/L: 16.5199

Surface and Volume Properties
Accessible surface: 576.489	Positive charged surface: 275.416	Negative charged surface: 301.072	Volume: 308.375
Hydrophobic surface: 457.12	Hydrophilic surface: 119.369

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.