MMsINC Database Search


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MMsINC code: MMs00271929

Type: Ionized
Formula: C₁₄H₁₇ClNO₂S+

SMILES:

Clc1c2c(sc1C(OCCC[NH+](C)C)=O)cccc2

InChI:

InChI=1/C14H16ClNO2S/c1-16(2)8-5-9-18-14(17)13-12(15)10-6-3-4-7-11(10)19-13/h3-4,6-7H,5,8-9H2,1-2H3/p+1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0269 kcal/mol

Physical Properties
Molecular Weight: 298.814 g/mol	logS: -4.22952	SlogP: 2.2461	Reactive groups: 0

Topological Properties
Globularity: 0.0197355	Sterimol/B1: 2.38309	Sterimol/B2: 2.88864	Sterimol/B3: 3.8848
Sterimol/B4: 6.69508	Sterimol/L: 17.7323

Surface and Volume Properties
Accessible surface: 546.329	Positive charged surface: 344.218	Negative charged surface: 196.126	Volume: 277.875
Hydrophobic surface: 454.631	Hydrophilic surface: 91.698

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00271928
ASINEX-ZINC02463099