MMsINC Database Search


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MMsINC code: MMs02592042

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(OC)cc1

InChI:

InChI=1/C19H14ClN3OS/c1-24-15-8-6-14(7-9-15)23-18-17-16(10-25-19(17)22-11-21-18)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2965 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -7.6953	SlogP: 5.7639	Reactive groups: 0

Topological Properties
Globularity: 0.0565888	Sterimol/B1: 3.19739	Sterimol/B2: 3.28468	Sterimol/B3: 6.42351
Sterimol/B4: 6.51095	Sterimol/L: 15.2372

Surface and Volume Properties
Accessible surface: 583.008	Positive charged surface: 307.735	Negative charged surface: 270.452	Volume: 327
Hydrophobic surface: 504.688	Hydrophilic surface: 78.32

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

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Ions/Tautomers related molecules: no related molecules available.