MMsINC Database Search


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MMsINC code: MMs01249073

Type: Tautomer
Formula: C₁₂H₁₉N₃S

SMILES:

S=C(Nc1ccccc1)NCCCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.742 kcal/mol

Physical Properties
Molecular Weight: 237.371 g/mol	logS: -2.74449	SlogP: 1.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0364546	Sterimol/B1: 2.12198	Sterimol/B2: 2.93441	Sterimol/B3: 4.42275
Sterimol/B4: 4.61142	Sterimol/L: 17.1059

Surface and Volume Properties
Accessible surface: 501.594	Positive charged surface: 366.233	Negative charged surface: 135.361	Volume: 245.875
Hydrophobic surface: 407.044	Hydrophilic surface: 94.55

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

search links for this molecule:

Parent related molecule:

MMs01249072
ENAMINE-ZINC02268691