MMsINC Database Search


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MMsINC code: MMs02449739

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

S(C)c1ncnc2n(cnc12)C1C(O)C(OC1OC)C

InChI:

InChI=1/C12H16N4O3S/c1-6-9(17)8(12(18-2)19-6)16-5-15-7-10(16)13-4-14-11(7)20-3/h4-6,8-9,12,17H,1-3H3/t6-,8+,9+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1071 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -3.13813	SlogP: 0.9369	Reactive groups: 0

Topological Properties
Globularity: 0.125814	Sterimol/B1: 2.56457	Sterimol/B2: 3.06026	Sterimol/B3: 5.25836
Sterimol/B4: 7.18034	Sterimol/L: 14.8567

Surface and Volume Properties
Accessible surface: 511.281	Positive charged surface: 384.962	Negative charged surface: 126.319	Volume: 262
Hydrophobic surface: 331.147	Hydrophilic surface: 180.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.