MMsINC Database Search


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MMsINC code: MMs02681924

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₃S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4022 kcal/mol

Physical Properties
Molecular Weight: 345.786 g/mol	logS: -5.79891	SlogP: 2.3227	Reactive groups: 0

Topological Properties
Globularity: 0.135435	Sterimol/B1: 3.85053	Sterimol/B2: 4.5172	Sterimol/B3: 4.90755
Sterimol/B4: 5.72162	Sterimol/L: 15.8443

Surface and Volume Properties
Accessible surface: 530.323	Positive charged surface: 210.606	Negative charged surface: 319.717	Volume: 290.75
Hydrophobic surface: 328.241	Hydrophilic surface: 202.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02681923
PUBCHEM-ZINC00425277