MMsINC Database Search


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MMsINC code: MMs00397913

Type: Neutral
Formula: C₁₅H₂₁NO₄S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C15H21NO4S/c1-11-4-3-5-12(2)16(11)21(17,18)13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10-12H,3-5,8-9H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0823 kcal/mol

Physical Properties
Molecular Weight: 311.402 g/mol	logS: -2.95661	SlogP: 2.4094	Reactive groups: 0

Topological Properties
Globularity: 0.0921745	Sterimol/B1: 2.06926	Sterimol/B2: 2.69491	Sterimol/B3: 4.90082
Sterimol/B4: 6.98661	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 498.713	Positive charged surface: 341.578	Negative charged surface: 157.135	Volume: 282.125
Hydrophobic surface: 397.253	Hydrophilic surface: 101.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.