MMsINC Database Search


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MMsINC code: MMs01168932

Type: Neutral
Formula: C₂₂H₃₃NO₃S

SMILES:

S1CC(N(C(=O)c2ccc(cc2)CCCC)C1C(C)C)C(OCCCC)=O

InChI:

InChI=1/C22H33NO3S/c1-5-7-9-17-10-12-18(13-11-17)20(24)23-19(15-27-21(23)16(3)4)22(25)26-14-8-6-2/h10-13,16,19,21H,5-9,14-15H2,1-4H3/t19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.968 kcal/mol

Physical Properties
Molecular Weight: 391.576 g/mol	logS: -6.64917	SlogP: 4.91217	Reactive groups: 0

Topological Properties
Globularity: 0.0443122	Sterimol/B1: 2.4421	Sterimol/B2: 2.673	Sterimol/B3: 4.73754
Sterimol/B4: 9.13715	Sterimol/L: 20.7046

Surface and Volume Properties
Accessible surface: 701.887	Positive charged surface: 491.16	Negative charged surface: 210.727	Volume: 398.125
Hydrophobic surface: 551.065	Hydrophilic surface: 150.822

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.