MMsINC Database Search


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MMsINC code: MMs02231932

Type: Ionized
Formula: C₁₆H₂₃N₂O₂S+

SMILES:

S1CC(NC12CCC[NH+](C2)Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C16H22N2O2S/c1-20-15(19)14-11-21-16(17-14)8-5-9-18(12-16)10-13-6-3-2-4-7-13/h2-4,6-7,14,17H,5,8-12H2,1H3/p+1/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0991 kcal/mol

Physical Properties
Molecular Weight: 307.438 g/mol	logS: -3.15611	SlogP: 0.706	Reactive groups: 0

Topological Properties
Globularity: 0.107552	Sterimol/B1: 2.65784	Sterimol/B2: 3.58049	Sterimol/B3: 3.97846
Sterimol/B4: 7.74253	Sterimol/L: 15.7342

Surface and Volume Properties
Accessible surface: 555.67	Positive charged surface: 399.447	Negative charged surface: 156.223	Volume: 305.125
Hydrophobic surface: 461.449	Hydrophilic surface: 94.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02231931
NCID-ZINC01572058