MMsINC Database Search


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MMsINC code: MMs02028066

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ncnc3sc4CCCCc4c23)cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-11-8-12(20)6-7-14(11)25-9-16(24)23-18-17-13-4-2-3-5-15(13)26-19(17)22-10-21-18/h6-8,10H,2-5,9H2,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5562 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.89431	SlogP: 4.54936	Reactive groups: 0

Topological Properties
Globularity: 0.0135448	Sterimol/B1: 2.86257	Sterimol/B2: 3.02761	Sterimol/B3: 4.76092
Sterimol/B4: 6.83601	Sterimol/L: 17.8399

Surface and Volume Properties
Accessible surface: 627.222	Positive charged surface: 369.193	Negative charged surface: 252.637	Volume: 345.125
Hydrophobic surface: 519.764	Hydrophilic surface: 107.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.