MMsINC Database Search


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MMsINC code: MMs00631671

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S₂

SMILES:

S1CC(=O)N=C1NC(=O)CSc1ccc(cc1)C

InChI:

InChI=1/C12H12N2O2S2/c1-8-2-4-9(5-3-8)17-6-10(15)13-12-14-11(16)7-18-12/h2-5H,6-7H2,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1661 kcal/mol

Physical Properties
Molecular Weight: 280.372 g/mol	logS: -5.11884	SlogP: 1.83272	Reactive groups: 0

Topological Properties
Globularity: 0.00760838	Sterimol/B1: 2.38351	Sterimol/B2: 2.51221	Sterimol/B3: 3.20055
Sterimol/B4: 4.86836	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 507.766	Positive charged surface: 268.276	Negative charged surface: 239.49	Volume: 245.75
Hydrophobic surface: 298.107	Hydrophilic surface: 209.659

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.