MMsINC Database Search


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MMsINC code: MMs00435514

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S=C1NC(=O)C(Cc2ccc(OCC(C)C)cc2)C(=O)N1

InChI:

InChI=1/C15H18N2O3S/c1-9(2)8-20-11-5-3-10(4-6-11)7-12-13(18)16-15(21)17-14(12)19/h3-6,9,12H,7-8H2,1-2H3,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4991 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -4.14805	SlogP: 1.41097	Reactive groups: 0

Topological Properties
Globularity: 0.0311805	Sterimol/B1: 2.87748	Sterimol/B2: 3.29839	Sterimol/B3: 3.53747
Sterimol/B4: 6.12913	Sterimol/L: 16.906

Surface and Volume Properties
Accessible surface: 543.922	Positive charged surface: 317.249	Negative charged surface: 226.673	Volume: 281.625
Hydrophobic surface: 301.829	Hydrophilic surface: 242.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.