MMsINC Database Search


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MMsINC code: MMs03264761

Type: Neutral
Formula: C₁₁H₁₇N₃S

SMILES:

S(CCN(CC)c1ccccc1)C(N)=N

InChI:

InChI=1/C11H17N3S/c1-2-14(8-9-15-11(12)13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H3,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4371 kcal/mol

Physical Properties
Molecular Weight: 223.344 g/mol	logS: -3.16666	SlogP: 2.13957	Reactive groups: 0

Topological Properties
Globularity: 0.101216	Sterimol/B1: 2.40066	Sterimol/B2: 2.8822	Sterimol/B3: 3.78058
Sterimol/B4: 7.90333	Sterimol/L: 13.5111

Surface and Volume Properties
Accessible surface: 468.179	Positive charged surface: 298.414	Negative charged surface: 169.765	Volume: 229.25
Hydrophobic surface: 275.661	Hydrophilic surface: 192.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.