MMsINC Database Search


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MMsINC code: MMs01163587

Type: Neutral
Formula: C₂₁H₂₇NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1ccccc1C)C(CC)C)(=O)(=O)CC

InChI:

InChI=1/C21H27NO4S/c1-5-17(4)22(21(23)20-10-8-7-9-16(20)3)15-18-11-13-19(14-12-18)26-27(24,25)6-2/h7-14,17H,5-6,15H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.802 kcal/mol

Physical Properties
Molecular Weight: 389.516 g/mol	logS: -5.12371	SlogP: 4.43082	Reactive groups: 1

Topological Properties
Globularity: 0.160193	Sterimol/B1: 2.4491	Sterimol/B2: 3.17139	Sterimol/B3: 5.56624
Sterimol/B4: 9.22052	Sterimol/L: 15.5044

Surface and Volume Properties
Accessible surface: 623.479	Positive charged surface: 365.801	Negative charged surface: 257.678	Volume: 375.875
Hydrophobic surface: 469.773	Hydrophilic surface: 153.706

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.