MMsINC Database Search


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MMsINC code: MMs00306735

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(C(C(=O)Nc1ccc(cc1)C)C)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C19H19N3OS/c1-13-8-10-16(11-9-13)21-18(23)14(2)24-19-20-12-17(22-19)15-6-4-3-5-7-15/h3-12,14H,1-2H3,(H,20,22)(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7608 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.80498	SlogP: 4.50442	Reactive groups: 0

Topological Properties
Globularity: 0.0246657	Sterimol/B1: 3.16443	Sterimol/B2: 3.31147	Sterimol/B3: 4.07208
Sterimol/B4: 4.42351	Sterimol/L: 21.4822

Surface and Volume Properties
Accessible surface: 622.694	Positive charged surface: 362.541	Negative charged surface: 260.153	Volume: 327.75
Hydrophobic surface: 495.103	Hydrophilic surface: 127.591

Pharmacophoric Properties
Hydrogen bond donors: 3	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.