MMsINC Database Search


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MMsINC code: MMs03122486

Type: Neutral
Formula: C₂₁H₃₁NO₃S

SMILES:

S1CC(N(C(=O)CCCCCC)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C21H31NO3S/c1-3-5-7-11-14-19(23)22-18(21(24)25-15-6-4-2)16-26-20(22)17-12-9-8-10-13-17/h8-10,12-13,18,20H,3-7,11,14-16H2,1-2H3/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5763 kcal/mol

Physical Properties
Molecular Weight: 377.549 g/mol	logS: -6.16885	SlogP: 5.0384	Reactive groups: 0

Topological Properties
Globularity: 0.0856797	Sterimol/B1: 2.18722	Sterimol/B2: 4.36411	Sterimol/B3: 4.58166
Sterimol/B4: 10.9818	Sterimol/L: 17.8876

Surface and Volume Properties
Accessible surface: 707.181	Positive charged surface: 492.184	Negative charged surface: 214.997	Volume: 386.75
Hydrophobic surface: 585.704	Hydrophilic surface: 121.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.