MMsINC Database Search


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MMsINC code: MMs00055526

Type: Neutral
Formula: C₁₅H₂₁N₃S

SMILES:

S=C(NC(C)(C)C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H21N3S/c1-15(2,3)18-14(19)16-9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,17H,8-9H2,1-3H3,(H2,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3614 kcal/mol

Physical Properties
Molecular Weight: 275.42 g/mol	logS: -3.92187	SlogP: 2.97297	Reactive groups: 1

Topological Properties
Globularity: 0.059812	Sterimol/B1: 2.63566	Sterimol/B2: 3.95373	Sterimol/B3: 4.74591
Sterimol/B4: 5.45414	Sterimol/L: 16.2238

Surface and Volume Properties
Accessible surface: 533.541	Positive charged surface: 339.187	Negative charged surface: 190.27	Volume: 279.875
Hydrophobic surface: 359.533	Hydrophilic surface: 174.008

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.