MMsINC Database Search


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MMsINC code: MMs02816857

Type: Neutral
Formula: C₁₀H₁₅N₃O₃S

SMILES:

S=C1NC(=O)C(C(=O)NCCCCC)C(=O)N1

InChI:

InChI=1/C10H15N3O3S/c1-2-3-4-5-11-7(14)6-8(15)12-10(17)13-9(6)16/h6H,2-5H2,1H3,(H,11,14)(H2,12,13,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-30.5744 kcal/mol

Physical Properties
Molecular Weight: 257.314 g/mol	logS: -3.26954	SlogP: -0.5601	Reactive groups: 0

Topological Properties
Globularity: 0.042231	Sterimol/B1: 3.40492	Sterimol/B2: 3.72229	Sterimol/B3: 3.7429
Sterimol/B4: 4.23826	Sterimol/L: 16.7849

Surface and Volume Properties
Accessible surface: 479.435	Positive charged surface: 287.454	Negative charged surface: 191.981	Volume: 227.5
Hydrophobic surface: 212.414	Hydrophilic surface: 267.021

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.