MMsINC Database Search


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MMsINC code: MMs03444186

Type: Neutral
Formula: C₁₄H₂₁N₅O₄S

SMILES:

S(CCOc1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N)CC

InChI:

InChI=1/C14H21N5O4S/c1-2-24-4-3-22-13-11-12(17-14(15)18-13)19(7-16-11)10-5-8(21)9(6-20)23-10/h7-10,20-21H,2-6H2,1H3,(H2,15,17,18)/t8-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5575 kcal/mol

Physical Properties
Molecular Weight: 355.419 g/mol	logS: -3.3382	SlogP: 0.2766	Reactive groups: 0

Topological Properties
Globularity: 0.0354235	Sterimol/B1: 3.43943	Sterimol/B2: 3.76395	Sterimol/B3: 4.11012
Sterimol/B4: 6.19338	Sterimol/L: 20.4822

Surface and Volume Properties
Accessible surface: 640.384	Positive charged surface: 495.661	Negative charged surface: 144.723	Volume: 316
Hydrophobic surface: 341.576	Hydrophilic surface: 298.808

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.