MMsINC Database Search


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MMsINC code: MMs02544413

Type: Neutral
Formula: C₁₁H₁₇N₃S

SMILES:

S=C(Nc1ccc(N(CC)CC)cc1)N

InChI:

InChI=1/C11H17N3S/c1-3-14(4-2)10-7-5-9(6-8-10)13-11(12)15/h5-8H,3-4H2,1-2H3,(H3,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3968 kcal/mol

Physical Properties
Molecular Weight: 223.344 g/mol	logS: -3.15108	SlogP: 2.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0557162	Sterimol/B1: 2.25563	Sterimol/B2: 2.2625	Sterimol/B3: 3.67515
Sterimol/B4: 6.68295	Sterimol/L: 13.0308

Surface and Volume Properties
Accessible surface: 452.134	Positive charged surface: 294.284	Negative charged surface: 157.85	Volume: 226.625
Hydrophobic surface: 239.946	Hydrophilic surface: 212.188

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.