MMsINC Database Search


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MMsINC code: MMs01140628

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C)CCOC)c1ccccc1C

InChI:

InChI=1/C21H26N2O3S/c1-15-6-4-5-7-17(15)21-18-9-13-27-19(18)8-10-23(21)20(25)14-22(16(2)24)11-12-26-3/h4-7,9,13,21H,8,10-12,14H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.112 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -3.87396	SlogP: 3.12099	Reactive groups: 0

Topological Properties
Globularity: 0.186703	Sterimol/B1: 2.67718	Sterimol/B2: 3.40526	Sterimol/B3: 6.63099
Sterimol/B4: 8.15774	Sterimol/L: 16.2579

Surface and Volume Properties
Accessible surface: 630.226	Positive charged surface: 425.86	Negative charged surface: 204.366	Volume: 375.5
Hydrophobic surface: 597.424	Hydrophilic surface: 32.802

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.