MMsINC Database Search


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MMsINC code: MMs00144757

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(OC)=O)n1-c1ccc(cc1)C

InChI:

InChI=1/C18H16ClN3O2S/c1-12-3-9-15(10-4-12)22-17(13-5-7-14(19)8-6-13)20-21-18(22)25-11-16(23)24-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9414 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -7.62643	SlogP: 4.16122	Reactive groups: 1

Topological Properties
Globularity: 0.0402546	Sterimol/B1: 2.16474	Sterimol/B2: 3.32672	Sterimol/B3: 3.55034
Sterimol/B4: 10.4507	Sterimol/L: 18.7631

Surface and Volume Properties
Accessible surface: 623.209	Positive charged surface: 340.548	Negative charged surface: 282.661	Volume: 334.625
Hydrophobic surface: 516.823	Hydrophilic surface: 106.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.