MMsINC Database Search


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MMsINC code: MMs00247129

Type: Neutral
Formula: C₁₉H₂₀ClN₅O₂S

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2CCC)-c2ncccc2)c(OC)cc1

InChI:

InChI=1/C19H20ClN5O2S/c1-3-10-25-18(14-6-4-5-9-21-14)23-24-19(25)28-12-17(26)22-15-11-13(20)7-8-16(15)27-2/h4-9,11H,3,10,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2066 kcal/mol

Physical Properties
Molecular Weight: 417.921 g/mol	logS: -6.20693	SlogP: 4.4093	Reactive groups: 0

Topological Properties
Globularity: 0.0137767	Sterimol/B1: 2.4167	Sterimol/B2: 2.89227	Sterimol/B3: 2.91377
Sterimol/B4: 8.70409	Sterimol/L: 20.1116

Surface and Volume Properties
Accessible surface: 689.598	Positive charged surface: 421.27	Negative charged surface: 268.328	Volume: 377.5
Hydrophobic surface: 549.43	Hydrophilic surface: 140.168

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.