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NCID-ZINC04723124

MMsINC code: MMs02398113

Type: Ionized
Formula: C₁₄H₂₀N₅O₄S-

SMILES:

S(C(CC)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N

InChI:

InChI=1/C14H20N5O4S/c1-3-6(2)24-12-8-11(17-14(15)18-12)19(5-16-8)13-10(22)9(21)7(4-20)23-13/h5-7,9-10,13,20-21H,3-4H2,1-2H3,(H2,15,17,18)/q-1/t6-,7-,9+,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3473 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.411 g/mol	logS: -3.51353	SlogP: 0.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0715814	Sterimol/B1: 2.17029	Sterimol/B2: 3.03524	Sterimol/B3: 5.20021
Sterimol/B4: 6.43362	Sterimol/L: 17.1557

Surface and Volume Properties
Accessible surface: 584.591	Positive charged surface: 402.534	Negative charged surface: 182.057	Volume: 312.5
Hydrophobic surface: 292.123	Hydrophilic surface: 292.468

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 5

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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Parent related molecule:

MMs02398112
NCID-ZINC04723124