MMsINC Database Search


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MMsINC code: MMs00287835

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2)CC)C)CC1

InChI:

InChI=1/C15H21NO4S/c1-3-12-4-6-14(7-5-12)20-10-15(17)16(2)13-8-9-21(18,19)11-13/h4-7,13H,3,8-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2458 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.95276	SlogP: 1.27327	Reactive groups: 0

Topological Properties
Globularity: 0.0406068	Sterimol/B1: 2.85068	Sterimol/B2: 2.98272	Sterimol/B3: 4.34288
Sterimol/B4: 4.8853	Sterimol/L: 18.3799

Surface and Volume Properties
Accessible surface: 564.166	Positive charged surface: 340.506	Negative charged surface: 223.66	Volume: 289.375
Hydrophobic surface: 423.389	Hydrophilic surface: 140.777

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.