MMsINC Database Search


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MMsINC code: MMs02451208

Type: Neutral
Formula: C₁₃H₁₈N₆O₅S

SMILES:

S(C)c1nc(N(C)C)c2ncn(c2n1)C1OC(CO)C([N+](=O)[O-])C1O

InChI:

InChI=1/C13H18N6O5S/c1-17(2)10-7-11(16-13(15-10)25-3)18(5-14-7)12-9(21)8(19(22)23)6(4-20)24-12/h5-6,8-9,12,20-21H,4H2,1-3H3/t6-,8+,9+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.79 kcal/mol

Physical Properties
Molecular Weight: 370.39 g/mol	logS: -3.7556	SlogP: -0.3944	Reactive groups: 1

Topological Properties
Globularity: 0.0730982	Sterimol/B1: 3.55607	Sterimol/B2: 3.76234	Sterimol/B3: 4.8005
Sterimol/B4: 6.73102	Sterimol/L: 14.9975

Surface and Volume Properties
Accessible surface: 567.99	Positive charged surface: 383.398	Negative charged surface: 184.592	Volume: 307.625
Hydrophobic surface: 330.28	Hydrophilic surface: 237.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02451209
NCID-ZINC05327914