MMsINC Database Search


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MMsINC code: MMs00565079

Type: Neutral
Formula: C₁₈H₁₄ClN₃OS

SMILES:

Clc1c2c(sc1C(=O)NCCc1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C18H14ClN3OS/c19-16-11-5-1-4-8-14(11)24-17(16)18(23)20-10-9-15-21-12-6-2-3-7-13(12)22-15/h1-8H,9-10H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2502 kcal/mol

Physical Properties
Molecular Weight: 355.849 g/mol	logS: -5.99954	SlogP: 4.40347	Reactive groups: 0

Topological Properties
Globularity: 0.0160897	Sterimol/B1: 2.7832	Sterimol/B2: 3.2095	Sterimol/B3: 4.34099
Sterimol/B4: 4.44622	Sterimol/L: 20.1746

Surface and Volume Properties
Accessible surface: 602.67	Positive charged surface: 311.529	Negative charged surface: 285.606	Volume: 314.5
Hydrophobic surface: 521.103	Hydrophilic surface: 81.567

Pharmacophoric Properties
Hydrogen bond donors: 3	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.