MMsINC Database Search


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MMsINC code: MMs00593578

Type: Neutral
Formula: C₁₈H₁₇NO₂S₂

SMILES:

S1CCC(NC(=O)C(Sc2ccccc2)c2ccccc2)C1=O

InChI:

InChI=1/C18H17NO2S2/c20-17(19-15-11-12-22-18(15)21)16(13-7-3-1-4-8-13)23-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,20)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4422 kcal/mol

Physical Properties
Molecular Weight: 343.471 g/mol	logS: -6.07655	SlogP: 3.7638	Reactive groups: 0

Topological Properties
Globularity: 0.156575	Sterimol/B1: 2.097	Sterimol/B2: 3.66343	Sterimol/B3: 3.82736
Sterimol/B4: 9.95469	Sterimol/L: 14.016

Surface and Volume Properties
Accessible surface: 569.029	Positive charged surface: 299.818	Negative charged surface: 269.211	Volume: 318.375
Hydrophobic surface: 438.862	Hydrophilic surface: 130.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.