MMsINC Database Search


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MMsINC code: MMs00683706

Type: Neutral
Formula: C₂₁H₂₁NO₄S

SMILES:

S1\C(=C\c2cc(OCC)c(OCc3cc(ccc3)C)cc2)\C(=O)N(C)C1=O

InChI:

InChI=1/C21H21NO4S/c1-4-25-18-11-15(12-19-20(23)22(3)21(24)27-19)8-9-17(18)26-13-16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5359 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -5.65446	SlogP: 4.90522	Reactive groups: 0

Topological Properties
Globularity: 0.0854978	Sterimol/B1: 2.43339	Sterimol/B2: 3.13107	Sterimol/B3: 5.28548
Sterimol/B4: 10.2965	Sterimol/L: 18.4254

Surface and Volume Properties
Accessible surface: 678.771	Positive charged surface: 419.297	Negative charged surface: 259.474	Volume: 360.625
Hydrophobic surface: 526.74	Hydrophilic surface: 152.031

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.