MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02712367

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1nccc(c1)C)NCc1ccc(cc1)C

InChI:

InChI=1/C15H17N3S/c1-11-3-5-13(6-4-11)10-17-15(19)18-14-9-12(2)7-8-16-14/h3-9H,10H2,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0716 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.41369	SlogP: 3.45144	Reactive groups: 0

Topological Properties
Globularity: 0.0370396	Sterimol/B1: 2.91977	Sterimol/B2: 3.6059	Sterimol/B3: 3.62312
Sterimol/B4: 5.72835	Sterimol/L: 17.8751

Surface and Volume Properties
Accessible surface: 539.327	Positive charged surface: 336.049	Negative charged surface: 203.278	Volume: 271.875
Hydrophobic surface: 435.454	Hydrophilic surface: 103.873

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.