MMsINC Database Search


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MMsINC code: MMs01808293

Type: Neutral
Formula: C₁₁H₁₉N₄S+

SMILES:

S=C(NC1CCCC1)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C11H18N4S/c16-11(15-9-3-1-2-4-9)13-6-5-10-7-12-8-14-10/h7-9H,1-6H2,(H,12,14)(H2,13,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.41031 kcal/mol

Physical Properties
Molecular Weight: 239.367 g/mol	logS: -2.33901	SlogP: 0.77797	Reactive groups: 1

Topological Properties
Globularity: 0.0615826	Sterimol/B1: 2.55385	Sterimol/B2: 3.44669	Sterimol/B3: 4.38728
Sterimol/B4: 4.96502	Sterimol/L: 15.6105

Surface and Volume Properties
Accessible surface: 502.029	Positive charged surface: 403.754	Negative charged surface: 98.2747	Volume: 243.125
Hydrophobic surface: 305.179	Hydrophilic surface: 196.85

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01808294
IBS-ZINC02225144