MMsINC Database Search


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MMsINC code: MMs00578444

Type: Neutral
Formula: C₁₅H₁₅ClN₄O₄S

SMILES:

Clc1cc2c([nH]cc2CCNS(=O)(=O)C=2C(=O)NC(=O)NC=2C)cc1

InChI:

InChI=1/C15H15ClN4O4S/c1-8-13(14(21)20-15(22)19-8)25(23,24)18-5-4-9-7-17-12-3-2-10(16)6-11(9)12/h2-3,6-7,17-18H,4-5H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.14391 kcal/mol

Physical Properties
Molecular Weight: 382.828 g/mol	logS: -3.44678	SlogP: 1.35407	Reactive groups: 0

Topological Properties
Globularity: 0.13034	Sterimol/B1: 3.25459	Sterimol/B2: 3.67806	Sterimol/B3: 5.6631
Sterimol/B4: 6.30342	Sterimol/L: 14.9793

Surface and Volume Properties
Accessible surface: 583.402	Positive charged surface: 285.237	Negative charged surface: 293.365	Volume: 309.625
Hydrophobic surface: 329.78	Hydrophilic surface: 253.622

Pharmacophoric Properties
Hydrogen bond donors: 4	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.