MMsINC Database Search


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MMsINC code: MMs03075704

Type: Neutral
Formula: C₁₀H₁₄N₂O₃S

SMILES:

S1C(CCC1N1C=C(C)C(=O)NC1=O)CO

InChI:

InChI=1/C10H14N2O3S/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0084 kcal/mol

Physical Properties
Molecular Weight: 242.299 g/mol	logS: -1.54646	SlogP: 0.656	Reactive groups: 0

Topological Properties
Globularity: 0.0903116	Sterimol/B1: 3.0329	Sterimol/B2: 3.07469	Sterimol/B3: 3.91642
Sterimol/B4: 4.64725	Sterimol/L: 13.2658

Surface and Volume Properties
Accessible surface: 427.403	Positive charged surface: 288.27	Negative charged surface: 139.133	Volume: 214
Hydrophobic surface: 261.153	Hydrophilic surface: 166.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.