MMsINC Database Search


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MMsINC code: MMs03220005

Type: Neutral
Formula: C₂₁H₁₃ClN₄OS

SMILES:

Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H13ClN4OS/c22-19-10-9-18(28-19)17-11-13(12-5-1-2-6-14(12)23-17)20(27)26-21-24-15-7-3-4-8-16(15)25-21/h1-11H,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4405 kcal/mol

Physical Properties
Molecular Weight: 404.881 g/mol	logS: -8.02813	SlogP: 5.7453	Reactive groups: 0

Topological Properties
Globularity: 0.000349285	Sterimol/B1: 2.17683	Sterimol/B2: 2.29411	Sterimol/B3: 2.44392
Sterimol/B4: 12.1337	Sterimol/L: 17.7203

Surface and Volume Properties
Accessible surface: 643.775	Positive charged surface: 285.765	Negative charged surface: 352.474	Volume: 351.25
Hydrophobic surface: 538.765	Hydrophilic surface: 105.01

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.