MMsINC Database Search


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MMsINC code: MMs02864410

Type: Neutral
Formula: C₁₁H₂₀N₂O₃S

SMILES:

S(CCC(N)C(=O)NC1(CCCC1)C(O)=O)C

InChI:

InChI=1/C11H20N2O3S/c1-17-7-4-8(12)9(14)13-11(10(15)16)5-2-3-6-11/h8H,2-7,12H2,1H3,(H,13,14)(H,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2544 kcal/mol

Physical Properties
Molecular Weight: 260.358 g/mol	logS: -1.59988	SlogP: 0.5804	Reactive groups: 0

Topological Properties
Globularity: 0.080986	Sterimol/B1: 2.97913	Sterimol/B2: 3.27003	Sterimol/B3: 3.43742
Sterimol/B4: 6.18497	Sterimol/L: 14.3793

Surface and Volume Properties
Accessible surface: 492.283	Positive charged surface: 330.539	Negative charged surface: 161.744	Volume: 244.5
Hydrophobic surface: 303.057	Hydrophilic surface: 189.226

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