MMsINC Database Search


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MMsINC code: MMs01567382

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C(SC2=Nc3c(cccc3)C(=O)N2C)C)ccc1

InChI:

InChI=1/C18H16ClN3O2S/c1-11(16(23)20-13-7-5-6-12(19)10-13)25-18-21-15-9-4-3-8-14(15)17(24)22(18)2/h3-11H,1-2H3,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4654 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -6.19123	SlogP: 4.1735	Reactive groups: 0

Topological Properties
Globularity: 0.0204881	Sterimol/B1: 2.37738	Sterimol/B2: 3.96318	Sterimol/B3: 4.48582
Sterimol/B4: 6.15555	Sterimol/L: 18.1045

Surface and Volume Properties
Accessible surface: 614.366	Positive charged surface: 328.595	Negative charged surface: 285.771	Volume: 330.875
Hydrophobic surface: 495.562	Hydrophilic surface: 118.804

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.