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MMsINC code: MMs00605425

Type: Neutral
Formula: C₁₄H₂₁N₃O₂S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)C

InChI:

InChI=1/C14H21N3O2S/c1-16-4-6-17(7-5-16)14(20)15-11-8-12(18-2)10-13(9-11)19-3/h8-10H,4-7H2,1-3H3,(H,15,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0416 kcal/mol

Physical Properties
Molecular Weight: 295.407 g/mol	logS: -2.92327	SlogP: 1.648	Reactive groups: 0

Topological Properties
Globularity: 0.117583	Sterimol/B1: 2.50024	Sterimol/B2: 3.65574	Sterimol/B3: 5.60272
Sterimol/B4: 7.32104	Sterimol/L: 15.0181

Surface and Volume Properties
Accessible surface: 543.025	Positive charged surface: 431.91	Negative charged surface: 111.115	Volume: 287.625
Hydrophobic surface: 438.333	Hydrophilic surface: 104.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00605426
CHEMBRIDGE-ZINC00307233