MMsINC Database Search


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MMsINC code: MMs01475410

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccccc1N1C(=O)c2c(N=C1SCC(=O)NCCC)cccc2

InChI:

InChI=1/C19H18ClN3O2S/c1-2-11-21-17(24)12-26-19-22-15-9-5-3-7-13(15)18(25)23(19)16-10-6-4-8-14(16)20/h3-10H,2,11-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1351 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.393	SlogP: 4.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0429397	Sterimol/B1: 3.64705	Sterimol/B2: 4.72743	Sterimol/B3: 7.01112
Sterimol/B4: 7.21402	Sterimol/L: 17.0061

Surface and Volume Properties
Accessible surface: 643.2	Positive charged surface: 369.4	Negative charged surface: 273.801	Volume: 352.875
Hydrophobic surface: 522.659	Hydrophilic surface: 120.541

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.