MMsINC Database Search


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MMsINC code: MMs03033885

Type: Ionized
Formula: C₁₃H₂₂N₃OS+

SMILES:

S(CCC[NH+](C)C)c1ccccc1NC(=O)NC

InChI:

InChI=1/C13H21N3OS/c1-14-13(17)15-11-7-4-5-8-12(11)18-10-6-9-16(2)3/h4-5,7-8H,6,9-10H2,1-3H3,(H2,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8543 kcal/mol

Physical Properties
Molecular Weight: 268.405 g/mol	logS: -2.52486	SlogP: 1.0646	Reactive groups: 0

Topological Properties
Globularity: 0.0358011	Sterimol/B1: 2.45837	Sterimol/B2: 2.96496	Sterimol/B3: 3.73624
Sterimol/B4: 9.76752	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 556.091	Positive charged surface: 437.709	Negative charged surface: 118.383	Volume: 279
Hydrophobic surface: 405.568	Hydrophilic surface: 150.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03033884
PUBCHEM-ZINC03650526