MMsINC Database Search


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MMsINC code: MMs00229943

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1cc(ccc1C)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H26N2O3S/c1-16-10-12-23(13-11-16)27(25,26)20-14-19(9-8-17(20)2)21(24)22-15-18-6-4-3-5-7-18/h3-9,14,16H,10-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5443 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.64231	SlogP: 3.61202	Reactive groups: 0

Topological Properties
Globularity: 0.0972174	Sterimol/B1: 2.51075	Sterimol/B2: 3.35444	Sterimol/B3: 6.17006
Sterimol/B4: 6.94078	Sterimol/L: 17.4215

Surface and Volume Properties
Accessible surface: 650.088	Positive charged surface: 396.86	Negative charged surface: 253.228	Volume: 369.375
Hydrophobic surface: 525.263	Hydrophilic surface: 124.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.