MMsINC Database Search


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MMsINC code: MMs02866206

Type: Ionized
Formula: C₁₆H₁₇ClNOS+

SMILES:

Clc1cc2CC([NH2+]CCO)c3c(Sc2cc1)cccc3

InChI:

InChI=1/C16H16ClNOS/c17-12-5-6-15-11(9-12)10-14(18-7-8-19)13-3-1-2-4-16(13)20-15/h1-6,9,14,18-19H,7-8,10H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3736 kcal/mol

Physical Properties
Molecular Weight: 306.837 g/mol	logS: -4.66187	SlogP: 2.73957	Reactive groups: 0

Topological Properties
Globularity: 0.14663	Sterimol/B1: 2.4946	Sterimol/B2: 3.27128	Sterimol/B3: 5.36535
Sterimol/B4: 6.982	Sterimol/L: 13.9757

Surface and Volume Properties
Accessible surface: 514.877	Positive charged surface: 296.902	Negative charged surface: 217.975	Volume: 288.25
Hydrophobic surface: 423.012	Hydrophilic surface: 91.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02866205
PUBCHEM-ZINC02049801