MMsINC Database Search


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MMsINC code: MMs01153435

Type: Neutral
Formula: C₂₁H₃₅NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)C(CCCC)CC)(=O)(=O)CC

InChI:

InChI=1/C21H35NO4S/c1-6-10-11-19(8-3)21(23)22(17(5)7-2)16-18-12-14-20(15-13-18)26-27(24,25)9-4/h12-15,17,19H,6-11,16H2,1-5H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.434 kcal/mol

Physical Properties
Molecular Weight: 397.58 g/mol	logS: -5.35367	SlogP: 5.025	Reactive groups: 1

Topological Properties
Globularity: 0.131399	Sterimol/B1: 2.57193	Sterimol/B2: 3.95914	Sterimol/B3: 4.65822
Sterimol/B4: 8.88225	Sterimol/L: 17.6103

Surface and Volume Properties
Accessible surface: 662.741	Positive charged surface: 434.819	Negative charged surface: 227.923	Volume: 398.625
Hydrophobic surface: 480.183	Hydrophilic surface: 182.558

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.