MMsINC Database Search


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MMsINC code: MMs02290034

Type: Neutral
Formula: C₁₆H₁₉N₅S

SMILES:

S(C)c1nc(nc2[nH]cnc12)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C16H19N5S/c1-3-4-5-11-6-8-12(9-7-11)19-16-20-14-13(17-10-18-14)15(21-16)22-2/h6-10H,3-5H2,1-2H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7814 kcal/mol

Physical Properties
Molecular Weight: 313.429 g/mol	logS: -7.04624	SlogP: 4.16097	Reactive groups: 0

Topological Properties
Globularity: 0.0386474	Sterimol/B1: 2.48981	Sterimol/B2: 3.6507	Sterimol/B3: 4.34554
Sterimol/B4: 6.25624	Sterimol/L: 17.8649

Surface and Volume Properties
Accessible surface: 570.212	Positive charged surface: 389.533	Negative charged surface: 180.679	Volume: 304.625
Hydrophobic surface: 394.122	Hydrophilic surface: 176.09

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.