MMsINC Database Search


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MMsINC code: MMs01398412

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₄S

SMILES:

Clc1ccc(nc1)NC(=O)C(OC(=O)c1c(C)c(sc1NC(=O)C)C)C

InChI:

InChI=1/C17H18ClN3O4S/c1-8-10(3)26-16(20-11(4)22)14(8)17(24)25-9(2)15(23)21-13-6-5-12(18)7-19-13/h5-7,9H,1-4H3,(H,20,22)(H,19,21,23)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6738 kcal/mol

Physical Properties
Molecular Weight: 395.867 g/mol	logS: -4.52598	SlogP: 3.55574	Reactive groups: 0

Topological Properties
Globularity: 0.0773262	Sterimol/B1: 2.20339	Sterimol/B2: 4.02396	Sterimol/B3: 4.05095
Sterimol/B4: 9.30934	Sterimol/L: 18.2628

Surface and Volume Properties
Accessible surface: 658.112	Positive charged surface: 346.102	Negative charged surface: 312.011	Volume: 344.25
Hydrophobic surface: 514.754	Hydrophilic surface: 143.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.