MMsINC Database Search


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MMsINC code: MMs00591958

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=O)CSCc2ccc(cc2)C(OC)=O)cc1

InChI:

InChI=1/C17H16ClNO3S/c1-22-17(21)13-4-2-12(3-5-13)10-23-11-16(20)19-15-8-6-14(18)7-9-15/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)=87.8608 kcal/mol

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

Topological Properties
Globularity: 0.0322723	Sterimol/B1: 3.05843	Sterimol/B2: 3.52491	Sterimol/B3: 3.95345
Sterimol/B4: 5.70939	Sterimol/L: 21.1976

Surface and Volume Properties
Accessible surface: 624.41	Positive charged surface: 357.63	Negative charged surface: 266.781	Volume: 318.375
Hydrophobic surface: 505.429	Hydrophilic surface: 118.981

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.