MMsINC Database Search


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MMsINC code: MMs01537184

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂S

SMILES:

Clc1cc(NC(=O)C(Sc2nc(cn2N)-c2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C19H19ClN4O2S/c1-12(18(25)22-15-10-14(20)8-9-17(15)26-2)27-19-23-16(11-24(19)21)13-6-4-3-5-7-13/h3-12H,21H2,1-2H3,(H,22,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0199 kcal/mol

Physical Properties
Molecular Weight: 402.906 g/mol	logS: -7.09566	SlogP: 4.0452	Reactive groups: 0

Topological Properties
Globularity: 0.0572111	Sterimol/B1: 2.10889	Sterimol/B2: 5.23461	Sterimol/B3: 5.65638
Sterimol/B4: 5.79937	Sterimol/L: 18.8587

Surface and Volume Properties
Accessible surface: 667.659	Positive charged surface: 378.243	Negative charged surface: 289.416	Volume: 362.875
Hydrophobic surface: 492.976	Hydrophilic surface: 174.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.