MMsINC Database Search


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MMsINC code: MMs03210078

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S₂

SMILES:

S(SCCNC(=O)C(NC(=O)C)Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C18H21N3O2S2/c1-14(22)21-16(13-15-7-3-2-4-8-15)18(23)20-11-12-24-25-17-9-5-6-10-19-17/h2-10,16H,11-13H2,1H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2537 kcal/mol

Physical Properties
Molecular Weight: 375.517 g/mol	logS: -4.74507	SlogP: 2.68547	Reactive groups: 1

Topological Properties
Globularity: 0.0583209	Sterimol/B1: 2.51645	Sterimol/B2: 2.52834	Sterimol/B3: 5.66016
Sterimol/B4: 8.95786	Sterimol/L: 19.0712

Surface and Volume Properties
Accessible surface: 651.885	Positive charged surface: 379.757	Negative charged surface: 272.128	Volume: 351.875
Hydrophobic surface: 532.12	Hydrophilic surface: 119.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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.