MMsINC Database Search


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MMsINC code: MMs01239679

Type: Neutral
Formula: C₁₈H₂₁NO₂S₃

SMILES:

S1SC2=C(c3c(N(C(=O)C(C)C)C2(C)C)cc(OCC)cc3)C1=S

InChI:

InChI=1/C18H21NO2S3/c1-6-21-11-7-8-12-13(9-11)19(16(20)10(2)3)18(4,5)15-14(12)17(22)24-23-15/h7-10H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.391 kcal/mol

Physical Properties
Molecular Weight: 379.569 g/mol	logS: -7.51236	SlogP: 5.3	Reactive groups: 1

Topological Properties
Globularity: 0.155041	Sterimol/B1: 3.50936	Sterimol/B2: 4.98008	Sterimol/B3: 5.67575
Sterimol/B4: 6.83771	Sterimol/L: 14.4821

Surface and Volume Properties
Accessible surface: 575.305	Positive charged surface: 295.146	Negative charged surface: 280.16	Volume: 338.75
Hydrophobic surface: 403.169	Hydrophilic surface: 172.136

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.