MMsINC Database Search


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MMsINC code: MMs00776940

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₄S

SMILES:

Clc1cc(ccc1)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1OC

InChI:

InChI=1/C15H12ClN3O4S/c1-23-13-8-11(19(21)22)5-6-12(13)17-15(24)18-14(20)9-3-2-4-10(16)7-9/h2-8H,1H3,(H2,17,18,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.594 kcal/mol

Physical Properties
Molecular Weight: 365.797 g/mol	logS: -6.39326	SlogP: 3.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0253403	Sterimol/B1: 2.49138	Sterimol/B2: 2.59504	Sterimol/B3: 4.24697
Sterimol/B4: 7.36901	Sterimol/L: 17.8656

Surface and Volume Properties
Accessible surface: 578.475	Positive charged surface: 265.909	Negative charged surface: 312.567	Volume: 300.25
Hydrophobic surface: 381.657	Hydrophilic surface: 196.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.