MMsINC Database Search


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MMsINC code: MMs00125584

Type: Neutral
Formula: C₉H₁₀N₄O₃S

SMILES:

S1CC(O)Cn2c3c(nc12)N(C)C(=O)NC3=O

InChI:

InChI=1/C9H10N4O3S/c1-12-6-5(7(15)11-8(12)16)13-2-4(14)3-17-9(13)10-6/h4,14H,2-3H2,1H3,(H,11,15,16)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.1153 kcal/mol

Physical Properties
Molecular Weight: 254.27 g/mol	logS: -2.36376	SlogP: -0.0843	Reactive groups: 0

Topological Properties
Globularity: 0.0350632	Sterimol/B1: 2.8367	Sterimol/B2: 2.97415	Sterimol/B3: 3.06627
Sterimol/B4: 6.13261	Sterimol/L: 12.6896

Surface and Volume Properties
Accessible surface: 412.343	Positive charged surface: 271.976	Negative charged surface: 140.367	Volume: 203.125
Hydrophobic surface: 167.441	Hydrophilic surface: 244.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.