MMsINC Database Search


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MMsINC code: MMs01605582

Type: Neutral
Formula: C₁₈H₁₆ClN₅O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)N(CCC#N)c3ccccc3OC)nc2nc1

InChI:

InChI=1/C18H16ClN5O2S/c1-26-15-6-3-2-5-14(15)24(8-4-7-20)16(25)11-27-18-22-13-9-12(19)10-21-17(13)23-18/h2-3,5-6,9-10H,4,8,11H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8679 kcal/mol

Physical Properties
Molecular Weight: 401.878 g/mol	logS: -6.34104	SlogP: 3.65888	Reactive groups: 0

Topological Properties
Globularity: 0.0874174	Sterimol/B1: 2.21173	Sterimol/B2: 5.03012	Sterimol/B3: 5.39306
Sterimol/B4: 6.48578	Sterimol/L: 19.6347

Surface and Volume Properties
Accessible surface: 654.843	Positive charged surface: 368.486	Negative charged surface: 286.357	Volume: 353
Hydrophobic surface: 438.115	Hydrophilic surface: 216.728

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.