MMsINC Database Search


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MMsINC code: MMs03028216

Type: Ionized
Formula: C₁₄H₁₉ClNOS+

SMILES:

Clc1cc2c(scc2C[NH+](C(C)C)CCO)cc1

InChI:

InChI=1/C14H18ClNOS/c1-10(2)16(5-6-17)8-11-9-18-14-4-3-12(15)7-13(11)14/h3-4,7,9-10,17H,5-6,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9092 kcal/mol

Physical Properties
Molecular Weight: 284.831 g/mol	logS: -3.91854	SlogP: 2.6067	Reactive groups: 0

Topological Properties
Globularity: 0.188104	Sterimol/B1: 3.10049	Sterimol/B2: 3.63506	Sterimol/B3: 3.9165
Sterimol/B4: 6.95078	Sterimol/L: 11.9289

Surface and Volume Properties
Accessible surface: 478.228	Positive charged surface: 272.119	Negative charged surface: 203.77	Volume: 273.125
Hydrophobic surface: 404.636	Hydrophilic surface: 73.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03028215
PUBCHEM-ZINC03632533