MMsINC Database Search


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MMsINC code: MMs00649969

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCNC(=S)Nc1ccc(cc1)CC(OC)=O

InChI:

InChI=1/C18H19ClN2O2S/c1-23-17(22)12-14-4-8-16(9-5-14)21-18(24)20-11-10-13-2-6-15(19)7-3-13/h2-9H,10-12H2,1H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7247 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -5.65169	SlogP: 3.58454	Reactive groups: 1

Topological Properties
Globularity: 0.033827	Sterimol/B1: 2.7632	Sterimol/B2: 3.07057	Sterimol/B3: 4.24673
Sterimol/B4: 5.48903	Sterimol/L: 22.3517

Surface and Volume Properties
Accessible surface: 646.938	Positive charged surface: 379.861	Negative charged surface: 267.076	Volume: 336.625
Hydrophobic surface: 519.522	Hydrophilic surface: 127.416

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