MMsINC Database Search


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MMsINC code: MMs00607395

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(NCc1ccc(OC)cc1)NCC

InChI:

InChI=1/C11H16N2OS/c1-3-12-11(15)13-8-9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9148 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.96646	SlogP: 1.9456	Reactive groups: 1

Topological Properties
Globularity: 0.0627676	Sterimol/B1: 2.46361	Sterimol/B2: 3.11439	Sterimol/B3: 4.27998
Sterimol/B4: 5.37827	Sterimol/L: 16.3129

Surface and Volume Properties
Accessible surface: 469.914	Positive charged surface: 320.573	Negative charged surface: 149.341	Volume: 226.875
Hydrophobic surface: 337.338	Hydrophilic surface: 132.576

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

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Ions/Tautomers related molecules: no related molecules available.