MMsINC Database Search


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MMsINC code: MMs00765201

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(O)=O)C

InChI:

InChI=1/C17H16ClNO3S/c1-9-2-7-12-13(8-9)23-16(14(12)17(21)22)19-15(20)10-3-5-11(18)6-4-10/h3-6,9H,2,7-8H2,1H3,(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)=70.7733 kcal/mol

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

Topological Properties
Globularity: 0.018146	Sterimol/B1: 2.75322	Sterimol/B2: 2.91603	Sterimol/B3: 3.18602
Sterimol/B4: 6.69535	Sterimol/L: 18.6177

Surface and Volume Properties
Accessible surface: 569.143	Positive charged surface: 299.271	Negative charged surface: 269.872	Volume: 305.5
Hydrophobic surface: 435.333	Hydrophilic surface: 133.81

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

MMs00765202
CHEMBRIDGE-ZINC04184633