MMsINC Database Search


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MMsINC code: MMs00108298

Type: Neutral
Formula: C₁₁H₁₅N₃OS

SMILES:

S=C(N(CC)CC)NC(=O)c1cccnc1

InChI:

InChI=1/C11H15N3OS/c1-3-14(4-2)11(16)13-10(15)9-6-5-7-12-8-9/h5-8H,3-4H2,1-2H3,(H,13,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5045 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -2.52173	SlogP: 1.4381	Reactive groups: 0

Topological Properties
Globularity: 0.0548967	Sterimol/B1: 2.29253	Sterimol/B2: 3.40528	Sterimol/B3: 4.14539
Sterimol/B4: 6.10972	Sterimol/L: 13.9363

Surface and Volume Properties
Accessible surface: 447.985	Positive charged surface: 292.193	Negative charged surface: 155.793	Volume: 232.25
Hydrophobic surface: 312.263	Hydrophilic surface: 135.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.