MMsINC Database Search


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MMsINC code: MMs01319596

Type: Neutral
Formula: C₁₃H₂₀N₂O₂S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)NCCCC

InChI:

InChI=1/C13H20N2O2S/c1-4-5-6-14-13(18)15-10-7-11(16-2)9-12(8-10)17-3/h7-9H,4-6H2,1-3H3,(H2,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7482 kcal/mol

Physical Properties
Molecular Weight: 268.381 g/mol	logS: -3.78979	SlogP: 2.7903	Reactive groups: 0

Topological Properties
Globularity: 0.0208528	Sterimol/B1: 2.73552	Sterimol/B2: 3.36138	Sterimol/B3: 4.14505
Sterimol/B4: 5.22474	Sterimol/L: 17.49

Surface and Volume Properties
Accessible surface: 536.312	Positive charged surface: 402.741	Negative charged surface: 133.57	Volume: 266.625
Hydrophobic surface: 401.769	Hydrophilic surface: 134.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.