MMsINC Database Search


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MMsINC code: MMs03133675

Type: Neutral
Formula: C₁₀H₁₈N₂O₃S

SMILES:

S(CCC(N)C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C10H18N2O3S/c1-16-6-4-7(11)9(13)12-5-2-3-8(12)10(14)15/h7-8H,2-6,11H2,1H3,(H,14,15)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.834 kcal/mol

Physical Properties
Molecular Weight: 246.331 g/mol	logS: -1.09035	SlogP: 0.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0594875	Sterimol/B1: 3.10513	Sterimol/B2: 3.32304	Sterimol/B3: 3.70576
Sterimol/B4: 5.32801	Sterimol/L: 14.742

Surface and Volume Properties
Accessible surface: 471.604	Positive charged surface: 314.803	Negative charged surface: 156.801	Volume: 231
Hydrophobic surface: 276.846	Hydrophilic surface: 194.758

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.