MMsINC Database Search


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MMsINC code: MMs00895162

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1)C)cccc2)C

InChI:

InChI=1/C18H20N2O3S/c1-13-7-9-16(10-8-13)19-18(21)17-11-14-5-3-4-6-15(14)12-20(17)24(2,22)23/h3-10,17H,11-12H2,1-2H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.107 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.8967	SlogP: 2.58639	Reactive groups: 0

Topological Properties
Globularity: 0.0354365	Sterimol/B1: 3.28289	Sterimol/B2: 3.53182	Sterimol/B3: 3.65
Sterimol/B4: 6.0145	Sterimol/L: 17.465

Surface and Volume Properties
Accessible surface: 562.47	Positive charged surface: 321.92	Negative charged surface: 240.55	Volume: 314.75
Hydrophobic surface: 484.816	Hydrophilic surface: 77.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.