MMsINC Database Search


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MMsINC code: MMs02060921

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

S(C)c1nc2c(n1C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C9H12N4O2S/c1-11-6-5(10-8(11)16-4)7(14)13(3)9(15)12(6)2/h1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9211 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -2.31147	SlogP: 1.143	Reactive groups: 0

Topological Properties
Globularity: 0.0304133	Sterimol/B1: 2.05268	Sterimol/B2: 2.51261	Sterimol/B3: 2.51866
Sterimol/B4: 7.09306	Sterimol/L: 12.4926

Surface and Volume Properties
Accessible surface: 420.469	Positive charged surface: 295.231	Negative charged surface: 125.238	Volume: 213
Hydrophobic surface: 290.787	Hydrophilic surface: 129.682

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

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.