MMsINC Database Search


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MMsINC code: MMs01068214

Type: Neutral
Formula: C₂₀H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CCCCC1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H30N2O3S/c1-16(2)17-8-10-19(11-9-17)26(24,25)22-14-12-21(13-15-22)20(23)18-6-4-3-5-7-18/h8-11,16,18H,3-7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6277 kcal/mol

Physical Properties
Molecular Weight: 378.537 g/mol	logS: -4.87274	SlogP: 3.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0695552	Sterimol/B1: 3.51822	Sterimol/B2: 3.7169	Sterimol/B3: 4.28511
Sterimol/B4: 6.36177	Sterimol/L: 18.643

Surface and Volume Properties
Accessible surface: 643.376	Positive charged surface: 446.919	Negative charged surface: 196.457	Volume: 371.25
Hydrophobic surface: 524.116	Hydrophilic surface: 119.26

Pharmacophoric Properties
Hydrogen bond donors: 0	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.