MMsINC Database Search


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MMsINC code: MMs01522375

Type: Neutral
Formula: C₁₈H₁₆ClN₅O₂S

SMILES:

Clc1cc(NC(=O)CSc2nc(N)cc(n2)N)c(Oc2ccccc2)cc1

InChI:

InChI=1/C18H16ClN5O2S/c19-11-6-7-14(26-12-4-2-1-3-5-12)13(8-11)22-17(25)10-27-18-23-15(20)9-16(21)24-18/h1-9H,10H2,(H,22,25)(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6466 kcal/mol

Physical Properties
Molecular Weight: 401.878 g/mol	logS: -6.48859	SlogP: 3.8175	Reactive groups: 0

Topological Properties
Globularity: 0.0321569	Sterimol/B1: 2.12442	Sterimol/B2: 3.42923	Sterimol/B3: 3.65635
Sterimol/B4: 9.91912	Sterimol/L: 19.0947

Surface and Volume Properties
Accessible surface: 667.15	Positive charged surface: 374.44	Negative charged surface: 292.71	Volume: 347.625
Hydrophobic surface: 407.2	Hydrophilic surface: 259.95

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