MMsINC Database Search


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MMsINC code: MMs00942675

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S1(=O)CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)C

InChI:

InChI=1/C18H22N2O3S/c1-20-15-11-14(7-8-16(15)24(23)12-17(20)21)18(22)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,22)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5764 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.03347	SlogP: 2.3909	Reactive groups: 0

Topological Properties
Globularity: 0.0361442	Sterimol/B1: 1.99172	Sterimol/B2: 3.28071	Sterimol/B3: 3.71818
Sterimol/B4: 7.01184	Sterimol/L: 18.9946

Surface and Volume Properties
Accessible surface: 598.31	Positive charged surface: 420.254	Negative charged surface: 178.056	Volume: 324.375
Hydrophobic surface: 450.105	Hydrophilic surface: 148.205

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.