MMsINC Database Search


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MMsINC code: MMs01068588

Type: Neutral
Formula: C₁₈H₁₄ClN₃O₃S

SMILES:

Clc1cc(N2C3(SCC2=O)c2c(N(CC(=O)N)C3=O)cccc2)ccc1

InChI:

InChI=1/C18H14ClN3O3S/c19-11-4-3-5-12(8-11)22-16(24)10-26-18(22)13-6-1-2-7-14(13)21(17(18)25)9-15(20)23/h1-8H,9-10H2,(H2,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.915 kcal/mol

Physical Properties
Molecular Weight: 387.847 g/mol	logS: -5.70335	SlogP: 2.4162	Reactive groups: 0

Topological Properties
Globularity: 0.407167	Sterimol/B1: 2.24081	Sterimol/B2: 3.28912	Sterimol/B3: 6.16844
Sterimol/B4: 10.5136	Sterimol/L: 12.3833

Surface and Volume Properties
Accessible surface: 548.461	Positive charged surface: 283.965	Negative charged surface: 264.496	Volume: 327.875
Hydrophobic surface: 362.897	Hydrophilic surface: 185.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.