MMsINC Database Search


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MMsINC code: MMs03162609

Type: Neutral
Formula: C₁₅H₂₁N₃S

SMILES:

s1c2ncnc(NC3CCCC(C)C3C)c2cc1C

InChI:

InChI=1/C15H21N3S/c1-9-5-4-6-13(11(9)3)18-14-12-7-10(2)19-15(12)17-8-16-14/h7-9,11,13H,4-6H2,1-3H3,(H,16,17,18)/t9-,11-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8123 kcal/mol

Physical Properties
Molecular Weight: 275.42 g/mol	logS: -5.16191	SlogP: 4.23632	Reactive groups: 0

Topological Properties
Globularity: 0.0788252	Sterimol/B1: 2.17309	Sterimol/B2: 3.21645	Sterimol/B3: 3.83967
Sterimol/B4: 7.63397	Sterimol/L: 14.6605

Surface and Volume Properties
Accessible surface: 508.815	Positive charged surface: 335.505	Negative charged surface: 167.443	Volume: 276.875
Hydrophobic surface: 400.757	Hydrophilic surface: 108.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.