MMsINC Database Search


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MMsINC code: MMs02710126

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC1CCCC1)C

InChI:

InChI=1/C18H20N2O3S/c1-12(18(21)19-14-8-2-3-9-14)20-15-10-4-6-13-7-5-11-16(17(13)15)24(20,22)23/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6316 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -4.81038	SlogP: 2.7958	Reactive groups: 0

Topological Properties
Globularity: 0.107555	Sterimol/B1: 2.19359	Sterimol/B2: 4.48588	Sterimol/B3: 5.31106
Sterimol/B4: 6.52664	Sterimol/L: 16.2178

Surface and Volume Properties
Accessible surface: 562.297	Positive charged surface: 321.643	Negative charged surface: 229.271	Volume: 313
Hydrophobic surface: 456.768	Hydrophilic surface: 105.529

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.