MMsINC Database Search


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MMsINC code: MMs00211229

Type: Neutral
Formula: C₂₁H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCCC1)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O3S/c1-17-5-9-19(10-6-17)23(16-20(24)15-22-13-3-4-14-22)27(25,26)21-11-7-18(2)8-12-21/h5-12,20,24H,3-4,13-16H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.094 kcal/mol

Physical Properties
Molecular Weight: 388.532 g/mol	logS: -4.31787	SlogP: 2.95544	Reactive groups: 0

Topological Properties
Globularity: 0.0751382	Sterimol/B1: 2.0008	Sterimol/B2: 3.16455	Sterimol/B3: 4.8927
Sterimol/B4: 11.4138	Sterimol/L: 16.9955

Surface and Volume Properties
Accessible surface: 662.987	Positive charged surface: 446.071	Negative charged surface: 216.916	Volume: 382.125
Hydrophobic surface: 602.71	Hydrophilic surface: 60.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00211230
ASINEX-ZINC00895895