MMsINC Database Search


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MMsINC code: MMs00383099

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)CC)c1nc2cccnc2n1CCOC

InChI:

InChI=1/C19H22N4O2S/c1-3-14-6-8-15(9-7-14)21-17(24)13-26-19-22-16-5-4-10-20-18(16)23(19)11-12-25-2/h4-10H,3,11-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3015 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -6.42886	SlogP: 3.63727	Reactive groups: 0

Topological Properties
Globularity: 0.0291349	Sterimol/B1: 2.47914	Sterimol/B2: 4.3583	Sterimol/B3: 5.8073
Sterimol/B4: 6.91499	Sterimol/L: 20.4015

Surface and Volume Properties
Accessible surface: 681.926	Positive charged surface: 487.338	Negative charged surface: 194.588	Volume: 353
Hydrophobic surface: 548.427	Hydrophilic surface: 133.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.