MMsINC Database Search


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MMsINC code: MMs01454216

Type: Neutral
Formula: C₁₈H₁₈ClNO₄S

SMILES:

Clc1sc(cc1)C(=O)CCC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C18H18ClNO4S/c1-24-18(23)13(11-12-5-3-2-4-6-12)20-17(22)10-7-14(21)15-8-9-16(19)25-15/h2-6,8-9,13H,7,10-11H2,1H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2479 kcal/mol

Physical Properties
Molecular Weight: 379.864 g/mol	logS: -4.71596	SlogP: 3.26487	Reactive groups: 0

Topological Properties
Globularity: 0.0773927	Sterimol/B1: 1.99274	Sterimol/B2: 3.70983	Sterimol/B3: 4.42122
Sterimol/B4: 10.9794	Sterimol/L: 16.2971

Surface and Volume Properties
Accessible surface: 651.844	Positive charged surface: 340.491	Negative charged surface: 311.353	Volume: 338
Hydrophobic surface: 555.975	Hydrophilic surface: 95.869

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