MMsINC Database Search


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MMsINC code: MMs02700194

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9116 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -5.46277	SlogP: 4.2649	Reactive groups: 0

Topological Properties
Globularity: 0.0340813	Sterimol/B1: 2.04402	Sterimol/B2: 3.55102	Sterimol/B3: 3.76913
Sterimol/B4: 8.46033	Sterimol/L: 18.9927

Surface and Volume Properties
Accessible surface: 620.34	Positive charged surface: 352.835	Negative charged surface: 267.504	Volume: 316.125
Hydrophobic surface: 503.296	Hydrophilic surface: 117.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.