MMsINC Database Search


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MMsINC code: MMs01849888

Type: Neutral
Formula: C₂₁H₁₈ClN₅O₂S

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2Cc2occc2)-c2cccnc2)cc1

InChI:

InChI=1/C21H18ClN5O2S/c1-14-10-16(22)6-7-18(14)24-19(28)13-30-21-26-25-20(15-4-2-8-23-11-15)27(21)12-17-5-3-9-29-17/h2-11H,12-13H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.598 kcal/mol

Physical Properties
Molecular Weight: 439.927 g/mol	logS: -7.33871	SlogP: 4.94042	Reactive groups: 0

Topological Properties
Globularity: 0.0446558	Sterimol/B1: 2.2561	Sterimol/B2: 3.3366	Sterimol/B3: 5.53181
Sterimol/B4: 7.5699	Sterimol/L: 21.3963

Surface and Volume Properties
Accessible surface: 694.191	Positive charged surface: 358.429	Negative charged surface: 335.763	Volume: 387.625
Hydrophobic surface: 568.136	Hydrophilic surface: 126.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.