MMsINC Database Search


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MMsINC code: MMs00924607

Type: Neutral
Formula: C₂₁H₃₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(CCCC)c1ccccc1)CC

InChI:

InChI=1/C21H35N3O3S/c1-3-5-15-23(20-10-7-6-8-11-20)16-9-14-22-21(25)19-12-17-24(18-13-19)28(26,27)4-2/h6-8,10-11,19H,3-5,9,12-18H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3973 kcal/mol

Physical Properties
Molecular Weight: 409.595 g/mol	logS: -3.25094	SlogP: 2.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0371825	Sterimol/B1: 2.14749	Sterimol/B2: 3.15236	Sterimol/B3: 4.19349
Sterimol/B4: 9.54938	Sterimol/L: 22.0181

Surface and Volume Properties
Accessible surface: 748.607	Positive charged surface: 523.359	Negative charged surface: 225.248	Volume: 414.125
Hydrophobic surface: 600.221	Hydrophilic surface: 148.386

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.