MMsINC Database Search


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MMsINC code: MMs01276663

Type: Neutral
Formula: C₁₇H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)C(=O)NC(=O)CSc1cc2OCCOc2cc1

InChI:

InChI=1/C17H14ClNO4S/c18-12-3-1-11(2-4-12)17(21)19-16(20)10-24-13-5-6-14-15(9-13)23-8-7-22-14/h1-6,9H,7-8,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9857 kcal/mol

Physical Properties
Molecular Weight: 363.821 g/mol	logS: -5.71795	SlogP: 3.1599	Reactive groups: 0

Topological Properties
Globularity: 0.00554404	Sterimol/B1: 2.87427	Sterimol/B2: 2.95452	Sterimol/B3: 3.17255
Sterimol/B4: 5.33635	Sterimol/L: 20.715

Surface and Volume Properties
Accessible surface: 592.386	Positive charged surface: 313.585	Negative charged surface: 278.801	Volume: 310.75
Hydrophobic surface: 468.264	Hydrophilic surface: 124.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.