MMsINC Database Search


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MMsINC code: MMs02625162

Type: Neutral
Formula: C₁₁H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)C(NC)C)C

InChI:

InChI=1/C11H18N2O3S/c1-8(12-2)11(14)9-4-6-10(7-5-9)13-17(3,15)16/h4-8,11-14H,1-3H3/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8664 kcal/mol

Physical Properties
Molecular Weight: 258.342 g/mol	logS: -1.08803	SlogP: 0.7949	Reactive groups: 0

Topological Properties
Globularity: 0.121	Sterimol/B1: 2.84564	Sterimol/B2: 3.41164	Sterimol/B3: 3.84218
Sterimol/B4: 5.38993	Sterimol/L: 14.0748

Surface and Volume Properties
Accessible surface: 468.021	Positive charged surface: 300.63	Negative charged surface: 167.391	Volume: 238.5
Hydrophobic surface: 315.636	Hydrophilic surface: 152.385

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

MMs02625163
PUBCHEM-ZINC00000465