MMsINC Database Search


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MMsINC code: MMs00571710

Type: Neutral
Formula: C₁₈H₁₃ClN₂OS

SMILES:

Clc1ccccc1N1C(Nc2c(cccc2)C1=O)c1sccc1

InChI:

InChI=1/C18H13ClN2OS/c19-13-7-2-4-9-15(13)21-17(16-10-5-11-23-16)20-14-8-3-1-6-12(14)18(21)22/h1-11,17,20H/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.141 kcal/mol

Physical Properties
Molecular Weight: 340.834 g/mol	logS: -5.38377	SlogP: 5.2681	Reactive groups: 0

Topological Properties
Globularity: 0.184387	Sterimol/B1: 2.34499	Sterimol/B2: 2.59078	Sterimol/B3: 5.39979
Sterimol/B4: 8.211	Sterimol/L: 14.2075

Surface and Volume Properties
Accessible surface: 525.815	Positive charged surface: 243.939	Negative charged surface: 281.877	Volume: 302.125
Hydrophobic surface: 481.203	Hydrophilic surface: 44.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.