MMsINC Database Search


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MMsINC code: MMs02568090

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(O)=O)C

InChI:

InChI=1/C17H16ClNO3S/c1-9-6-7-11-13(8-9)23-16(14(11)17(21)22)19-15(20)10-4-2-3-5-12(10)18/h2-5,9H,6-8H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.798 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -5.6276	SlogP: 4.47674	Reactive groups: 0

Topological Properties
Globularity: 0.0184814	Sterimol/B1: 2.75375	Sterimol/B2: 3.18514	Sterimol/B3: 4.0411
Sterimol/B4: 6.71971	Sterimol/L: 17.407

Surface and Volume Properties
Accessible surface: 563.153	Positive charged surface: 307.73	Negative charged surface: 255.424	Volume: 306
Hydrophobic surface: 437.884	Hydrophilic surface: 125.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02568091
OTAVA-ZINC01925550