MMsINC Database Search


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MMsINC code: MMs02224646

Type: Neutral
Formula: C₁₈H₁₁ClN₂O₂S

SMILES:

Clc1cc(N=C=S)ccc1NC(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C18H11ClN2O2S/c19-15-9-12(20-10-24)6-8-16(15)21-18(23)14-7-5-11-3-1-2-4-13(11)17(14)22/h1-9,22H,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.608 kcal/mol

Physical Properties
Molecular Weight: 354.817 g/mol	logS: -6.78868	SlogP: 5.1854	Reactive groups: 1

Topological Properties
Globularity: 0.0114967	Sterimol/B1: 2.86635	Sterimol/B2: 3.14789	Sterimol/B3: 4.38943
Sterimol/B4: 4.41157	Sterimol/L: 19.3906

Surface and Volume Properties
Accessible surface: 574.591	Positive charged surface: 241.154	Negative charged surface: 322.366	Volume: 304.625
Hydrophobic surface: 395.899	Hydrophilic surface: 178.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.