MMsINC Database Search


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MMsINC code: MMs01677933

Type: Neutral
Formula: C₁₂H₁₇N₃O₂S

SMILES:

S(CC(=O)N)c1ccccc1NC(=O)NCCC

InChI:

InChI=1/C12H17N3O2S/c1-2-7-14-12(17)15-9-5-3-4-6-10(9)18-8-11(13)16/h3-6H,2,7-8H2,1H3,(H2,13,16)(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1008 kcal/mol

Physical Properties
Molecular Weight: 267.353 g/mol	logS: -3.25713	SlogP: 1.7955	Reactive groups: 0

Topological Properties
Globularity: 0.0192322	Sterimol/B1: 2.56667	Sterimol/B2: 3.10171	Sterimol/B3: 4.10508
Sterimol/B4: 7.02107	Sterimol/L: 16.182

Surface and Volume Properties
Accessible surface: 517.871	Positive charged surface: 343.987	Negative charged surface: 173.884	Volume: 251.375
Hydrophobic surface: 299.627	Hydrophilic surface: 218.244

Pharmacophoric Properties
Hydrogen bond donors: 3	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.