MMsINC Database Search


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MMsINC code: MMs02579553

Type: Neutral
Formula: C₁₄H₁₉N₃OS

SMILES:

S(C(C(=O)Nc1ccc(cc1)CC)C)C=1NCCN=1

InChI:

InChI=1/C14H19N3OS/c1-3-11-4-6-12(7-5-11)17-13(18)10(2)19-14-15-8-9-16-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1402 kcal/mol

Physical Properties
Molecular Weight: 277.392 g/mol	logS: -4.36734	SlogP: 2.26837	Reactive groups: 0

Topological Properties
Globularity: 0.0297392	Sterimol/B1: 2.48265	Sterimol/B2: 3.07899	Sterimol/B3: 4.38921
Sterimol/B4: 4.66676	Sterimol/L: 18.135

Surface and Volume Properties
Accessible surface: 542.799	Positive charged surface: 376.64	Negative charged surface: 166.159	Volume: 272.25
Hydrophobic surface: 375.839	Hydrophilic surface: 166.96

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.