MMsINC Database Search


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MMsINC code: MMs01249072

Type: Neutral
Formula: C₁₂H₂₀N₃S+

SMILES:

S=C(Nc1ccccc1)NCCC[NH+](C)C

InChI:

InChI=1/C12H19N3S/c1-15(2)10-6-9-13-12(16)14-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2111 kcal/mol

Physical Properties
Molecular Weight: 238.379 g/mol	logS: -2.7201	SlogP: 0.5076	Reactive groups: 0

Topological Properties
Globularity: 0.0316775	Sterimol/B1: 2.19181	Sterimol/B2: 2.68261	Sterimol/B3: 4.40552
Sterimol/B4: 5.71137	Sterimol/L: 17.4694

Surface and Volume Properties
Accessible surface: 510.939	Positive charged surface: 366.538	Negative charged surface: 144.401	Volume: 253
Hydrophobic surface: 364.611	Hydrophilic surface: 146.328

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

MMs01249073
ENAMINE-ZINC02268691