MMsINC Database Search


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MMsINC code: MMs02814990

Type: Neutral
Formula: C₁₁H₁₆N₄O₂S

SMILES:

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

InChI:

InChI=1/C11H16N4O2S/c1-5-6(2)18-10-12-7-8(13-10)14(3)11(17)15(4)9(7)16/h6H,5H2,1-4H3,(H,12,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.1741 kcal/mol

Physical Properties
Molecular Weight: 268.341 g/mol	logS: -3.27365	SlogP: 1.9421	Reactive groups: 0

Topological Properties
Globularity: 0.0560859	Sterimol/B1: 2.38689	Sterimol/B2: 3.54176	Sterimol/B3: 4.84972
Sterimol/B4: 5.33206	Sterimol/L: 14.8564

Surface and Volume Properties
Accessible surface: 476.571	Positive charged surface: 345.696	Negative charged surface: 130.874	Volume: 244.375
Hydrophobic surface: 285.641	Hydrophilic surface: 190.93

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.