MMsINC Database Search


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MMsINC code: MMs00219404

Type: Neutral
Formula: C₁₉H₂₀ClN₅OS

SMILES:

Clc1ccc(NC(=O)CSc2nnc(n2C)CNc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H20ClN5OS/c1-13-3-7-15(8-4-13)21-11-17-23-24-19(25(17)2)27-12-18(26)22-16-9-5-14(20)6-10-16/h3-10,21H,11-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8786 kcal/mol

Physical Properties
Molecular Weight: 401.922 g/mol	logS: -6.10135	SlogP: 4.74542	Reactive groups: 0

Topological Properties
Globularity: 0.0262033	Sterimol/B1: 3.31016	Sterimol/B2: 3.79265	Sterimol/B3: 4.00516
Sterimol/B4: 4.23476	Sterimol/L: 24.5658

Surface and Volume Properties
Accessible surface: 699.095	Positive charged surface: 388.156	Negative charged surface: 310.939	Volume: 368.5
Hydrophobic surface: 558.252	Hydrophilic surface: 140.843

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.