MMsINC Database Search


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MMsINC code: MMs03169656

Type: Neutral
Formula: C₉H₁₂N₄O₂S

SMILES:

SC(C)c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C9H12N4O2S/c1-4(16)6-10-5-7(11-6)12(2)9(15)13(3)8(5)14/h4,16H,1-3H3,(H,10,11)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.5959 kcal/mol

Physical Properties
Molecular Weight: 240.287 g/mol	logS: -1.91537	SlogP: 1.1378	Reactive groups: 1

Topological Properties
Globularity: 0.0395039	Sterimol/B1: 2.45872	Sterimol/B2: 3.56246	Sterimol/B3: 4.06586
Sterimol/B4: 5.06611	Sterimol/L: 12.7676

Surface and Volume Properties
Accessible surface: 425.423	Positive charged surface: 299.336	Negative charged surface: 126.087	Volume: 207.125
Hydrophobic surface: 253.259	Hydrophilic surface: 172.164

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.