MMsINC Database Search


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MMsINC code: MMs02212906

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OCC1CC1)=O

InChI:

InChI=1/C17H16ClNO3S/c1-10-13(6-7-21-10)16(23)19-12-4-5-15(18)14(8-12)17(20)22-9-11-2-3-11/h4-8,11H,2-3,9H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.652 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -6.2466	SlogP: 4.59582	Reactive groups: 0

Topological Properties
Globularity: 0.0595552	Sterimol/B1: 2.18658	Sterimol/B2: 2.3333	Sterimol/B3: 4.39349
Sterimol/B4: 9.67248	Sterimol/L: 15.5856

Surface and Volume Properties
Accessible surface: 596.27	Positive charged surface: 301.815	Negative charged surface: 294.454	Volume: 312.875
Hydrophobic surface: 458.338	Hydrophilic surface: 137.932

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.