MMsINC Database Search


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MMsINC code: MMs02659432

Type: Neutral
Formula: C₁₃H₁₉N₃OS

SMILES:

S=C(Nc1ccc(N(C)C)cc1)NC(=O)CCC

InChI:

InChI=1/C13H19N3OS/c1-4-5-12(17)15-13(18)14-10-6-8-11(9-7-10)16(2)3/h6-9H,4-5H2,1-3H3,(H2,14,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.13 kcal/mol

Physical Properties
Molecular Weight: 265.381 g/mol	logS: -3.70222	SlogP: 2.3657	Reactive groups: 0

Topological Properties
Globularity: 0.0213954	Sterimol/B1: 2.79397	Sterimol/B2: 3.1281	Sterimol/B3: 3.56842
Sterimol/B4: 4.49365	Sterimol/L: 17.9621

Surface and Volume Properties
Accessible surface: 520.735	Positive charged surface: 381.009	Negative charged surface: 139.726	Volume: 263.125
Hydrophobic surface: 384.362	Hydrophilic surface: 136.373

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