MMsINC Database Search


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MMsINC code: MMs00219178

Type: Neutral
Formula: C₂₀H₂₂ClN₅OS

SMILES:

Clc1cc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C)ccc1C

InChI:

InChI=1/C20H22ClN5OS/c1-14-8-9-16(10-17(14)21)22-12-18-24-25-20(26(18)2)28-13-19(27)23-11-15-6-4-3-5-7-15/h3-10,22H,11-13H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7476 kcal/mol

Physical Properties
Molecular Weight: 415.949 g/mol	logS: -5.73194	SlogP: 4.68952	Reactive groups: 0

Topological Properties
Globularity: 0.0279915	Sterimol/B1: 3.48049	Sterimol/B2: 3.52873	Sterimol/B3: 4.0064
Sterimol/B4: 5.54515	Sterimol/L: 23.6186

Surface and Volume Properties
Accessible surface: 731.113	Positive charged surface: 419.993	Negative charged surface: 311.12	Volume: 386.875
Hydrophobic surface: 580.93	Hydrophilic surface: 150.183

Pharmacophoric Properties
Hydrogen bond donors: 2	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.