MMsINC Database Search


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MMsINC code: MMs00148028

Type: Neutral
Formula: C₁₈H₂₁NO₂S₃

SMILES:

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

InChI:

InChI=1/C18H21NO2S3/c1-5-7-14(20)19-13-10-11(21-6-2)8-9-12(13)15-16(18(19,3)4)23-24-17(15)22/h8-10H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.644 kcal/mol

Physical Properties
Molecular Weight: 379.569 g/mol	logS: -7.82581	SlogP: 5.4441	Reactive groups: 1

Topological Properties
Globularity: 0.132321	Sterimol/B1: 2.48671	Sterimol/B2: 3.47496	Sterimol/B3: 5.10278
Sterimol/B4: 11.0733	Sterimol/L: 14.6293

Surface and Volume Properties
Accessible surface: 591.215	Positive charged surface: 316.078	Negative charged surface: 275.137	Volume: 340.625
Hydrophobic surface: 428.709	Hydrophilic surface: 162.506

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.