MMsINC Database Search


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MMsINC code: MMs01676587

Type: Neutral
Formula: C₂₁H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NCCC=1CCCCC=1)Cc1ccccc1

InChI:

InChI=1/C21H31N3O3S/c25-21(22-12-11-19-7-3-1-4-8-19)17-23-13-15-24(16-14-23)28(26,27)18-20-9-5-2-6-10-20/h2,5-7,9-10H,1,3-4,8,11-18H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4016 kcal/mol

Physical Properties
Molecular Weight: 406.571 g/mol	logS: -3.40474	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.0271176	Sterimol/B1: 3.22657	Sterimol/B2: 3.31584	Sterimol/B3: 3.77442
Sterimol/B4: 7.22662	Sterimol/L: 22.4904

Surface and Volume Properties
Accessible surface: 725.769	Positive charged surface: 532.729	Negative charged surface: 193.039	Volume: 402.5
Hydrophobic surface: 597.838	Hydrophilic surface: 127.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs01676588
ENAMINE-ZINC06580031