MMsINC Database Search


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MMsINC code: MMs00206269

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₄S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C14H11ClN4O4S/c1-23-11-4-2-8(6-10(11)19(21)22)13(20)18-14(24)17-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.86 kcal/mol

Physical Properties
Molecular Weight: 366.785 g/mol	logS: -5.44638	SlogP: 2.7786	Reactive groups: 0

Topological Properties
Globularity: 0.00241302	Sterimol/B1: 2.16039	Sterimol/B2: 2.36331	Sterimol/B3: 2.50053
Sterimol/B4: 7.08799	Sterimol/L: 19.2174

Surface and Volume Properties
Accessible surface: 576.217	Positive charged surface: 289.046	Negative charged surface: 287.171	Volume: 295.375
Hydrophobic surface: 375.444	Hydrophilic surface: 200.773

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.