MMsINC Database Search


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MMsINC code: MMs00398238

Type: Neutral
Formula: C₁₈H₂₉N₃O₃S

SMILES:

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

InChI:

InChI=1/C18H29N3O3S/c1-15(2)8-9-19-14-18(22)20-10-12-21(13-11-20)25(23,24)17-6-4-16(3)5-7-17/h4-7,15,19H,8-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2824 kcal/mol

Physical Properties
Molecular Weight: 367.514 g/mol	logS: -3.31414	SlogP: 1.46362	Reactive groups: 0

Topological Properties
Globularity: 0.0536102	Sterimol/B1: 2.44126	Sterimol/B2: 2.78901	Sterimol/B3: 4.9227
Sterimol/B4: 7.77956	Sterimol/L: 20.5052

Surface and Volume Properties
Accessible surface: 662.46	Positive charged surface: 451.91	Negative charged surface: 210.55	Volume: 360.875
Hydrophobic surface: 517.438	Hydrophilic surface: 145.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.