MMsINC Database Search


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MMsINC code: MMs02681923

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₃S

SMILES:

Clc1cc2NC(=S)N(Cc3ccc(cc3)C(O)=O)C(=O)c2cc1

InChI:

InChI=1/C16H11ClN2O3S/c17-11-5-6-12-13(7-11)18-16(23)19(14(12)20)8-9-1-3-10(4-2-9)15(21)22/h1-7H,8H2,(H,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5175 kcal/mol

Physical Properties
Molecular Weight: 346.794 g/mol	logS: -5.53846	SlogP: 3.6574	Reactive groups: 0

Topological Properties
Globularity: 0.127284	Sterimol/B1: 4.1092	Sterimol/B2: 4.16117	Sterimol/B3: 4.16349
Sterimol/B4: 5.63041	Sterimol/L: 15.922

Surface and Volume Properties
Accessible surface: 525.049	Positive charged surface: 236.925	Negative charged surface: 288.124	Volume: 288.625
Hydrophobic surface: 319.744	Hydrophilic surface: 205.305

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02681924
PUBCHEM-ZINC00425277