MMsINC Database Search


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MMsINC code: MMs01159568

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S1CCN(C(=O)CC)C1c1ccc(OC)cc1OC

InChI:

InChI=1/C14H19NO3S/c1-4-13(16)15-7-8-19-14(15)11-6-5-10(17-2)9-12(11)18-3/h5-6,9,14H,4,7-8H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4184 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -2.75636	SlogP: 2.7833	Reactive groups: 0

Topological Properties
Globularity: 0.0972777	Sterimol/B1: 2.53252	Sterimol/B2: 2.87646	Sterimol/B3: 4.38045
Sterimol/B4: 7.78165	Sterimol/L: 12.3292

Surface and Volume Properties
Accessible surface: 503.872	Positive charged surface: 387.908	Negative charged surface: 115.964	Volume: 268.5
Hydrophobic surface: 419.224	Hydrophilic surface: 84.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.