MMsINC Database Search


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MMsINC code: MMs02275543

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1ccc(NC(=S)c2ccoc2C)cc1C(OC(C)C1CC1)=O

InChI:

InChI=1/C18H18ClNO3S/c1-10(12-3-4-12)23-18(21)15-9-13(5-6-16(15)19)20-17(24)14-7-8-22-11(14)2/h5-10,12H,3-4H2,1-2H3,(H,20,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.699 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -6.57381	SlogP: 4.98432	Reactive groups: 0

Topological Properties
Globularity: 0.0961511	Sterimol/B1: 2.37091	Sterimol/B2: 2.54397	Sterimol/B3: 4.98009
Sterimol/B4: 9.33582	Sterimol/L: 15.0198

Surface and Volume Properties
Accessible surface: 595.199	Positive charged surface: 300.948	Negative charged surface: 294.251	Volume: 331.625
Hydrophobic surface: 469.157	Hydrophilic surface: 126.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.