MMsINC Database Search


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MMsINC code: MMs00498574

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1159 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.83028	SlogP: 2.97867	Reactive groups: 0

Topological Properties
Globularity: 0.0543205	Sterimol/B1: 3.11093	Sterimol/B2: 3.76528	Sterimol/B3: 4.14056
Sterimol/B4: 4.14098	Sterimol/L: 16.8746

Surface and Volume Properties
Accessible surface: 524.286	Positive charged surface: 359.297	Negative charged surface: 164.988	Volume: 271.625
Hydrophobic surface: 394.991	Hydrophilic surface: 129.295

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.