MMsINC Database Search


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MMsINC code: MMs02321949

Type: Neutral
Formula: C₁₄H₂₃N₅S

SMILES:

S(CCCC)c1nc(nc2n(cnc12)CC(CC)C)N

InChI:

InChI=1/C14H23N5S/c1-4-6-7-20-13-11-12(17-14(15)18-13)19(9-16-11)8-10(3)5-2/h9-10H,4-8H2,1-3H3,(H2,15,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.13154 kcal/mol

Physical Properties
Molecular Weight: 293.439 g/mol	logS: -5.3114	SlogP: 3.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0411731	Sterimol/B1: 2.81526	Sterimol/B2: 3.84166	Sterimol/B3: 4.10061
Sterimol/B4: 5.47072	Sterimol/L: 18.7376

Surface and Volume Properties
Accessible surface: 582.16	Positive charged surface: 434.717	Negative charged surface: 147.442	Volume: 295.125
Hydrophobic surface: 361.907	Hydrophilic surface: 220.253

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

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.