MMsINC Database Search


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MMsINC code: MMs03352137

Type: Neutral
Formula: C₁₉H₂₃N₃OS

SMILES:

S(=O)(Cc1ccc(cc1)C)c1nc(NCC=C)c2CCCCc2n1

InChI:

InChI=1/C19H23N3OS/c1-3-12-20-18-16-6-4-5-7-17(16)21-19(22-18)24(23)13-15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3,(H,20,21,22)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4665 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -5.11423	SlogP: 3.83586	Reactive groups: 0

Topological Properties
Globularity: 0.0283913	Sterimol/B1: 3.27914	Sterimol/B2: 3.41424	Sterimol/B3: 5.99194
Sterimol/B4: 7.00442	Sterimol/L: 17.1612

Surface and Volume Properties
Accessible surface: 643.475	Positive charged surface: 431.076	Negative charged surface: 212.399	Volume: 339
Hydrophobic surface: 510.901	Hydrophilic surface: 132.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.