MMsINC Database Search


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MMsINC code: MMs03213056

Type: Neutral
Formula: C₁₃H₂₀N₆O₃S

SMILES:

S(CCN(O)CC1OC(n2c3ncnc(N)c3nc2)CC1O)C

InChI:

InChI=1/C13H20N6O3S/c1-23-3-2-18(21)5-9-8(20)4-10(22-9)19-7-17-11-12(14)15-6-16-13(11)19/h6-10,20-21H,2-5H2,1H3,(H2,14,15,16)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4566 kcal/mol

Physical Properties
Molecular Weight: 340.408 g/mol	logS: -2.13174	SlogP: 0.2066	Reactive groups: 0

Topological Properties
Globularity: 0.0485678	Sterimol/B1: 2.75359	Sterimol/B2: 3.24527	Sterimol/B3: 3.66043
Sterimol/B4: 7.80126	Sterimol/L: 18.5996

Surface and Volume Properties
Accessible surface: 594.808	Positive charged surface: 441.516	Negative charged surface: 153.292	Volume: 305.5
Hydrophobic surface: 318.673	Hydrophilic surface: 276.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.