MMsINC Database Search


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MMsINC code: MMs01006072

Type: Neutral
Formula: C₂₁H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1Cc1sccc1

InChI:

InChI=1/C21H19ClN4OS/c22-16-7-5-15(6-8-16)13-24-20(27)10-9-19-25-18-4-1-11-23-21(18)26(19)14-17-3-2-12-28-17/h1-8,11-12H,9-10,13-14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3187 kcal/mol

Physical Properties
Molecular Weight: 410.929 g/mol	logS: -5.67561	SlogP: 4.97627	Reactive groups: 0

Topological Properties
Globularity: 0.0616245	Sterimol/B1: 2.33509	Sterimol/B2: 3.86993	Sterimol/B3: 4.01193
Sterimol/B4: 9.70693	Sterimol/L: 19.01

Surface and Volume Properties
Accessible surface: 687.781	Positive charged surface: 380.42	Negative charged surface: 307.361	Volume: 378.125
Hydrophobic surface: 601.198	Hydrophilic surface: 86.583

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.