MMsINC Database Search


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MMsINC code: MMs00369226

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂S

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)CSc2nc(N)cc(n2)N)c(OC)cc1

InChI:

InChI=1/C19H18ClN5O2S/c1-27-15-7-6-13(20)8-14(15)23-18(26)12-4-2-11(3-5-12)10-28-19-24-16(21)9-17(22)25-19/h2-9H,10H2,1H3,(H,23,26)(H4,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6132 kcal/mol

Physical Properties
Molecular Weight: 415.905 g/mol	logS: -6.49772	SlogP: 4.114	Reactive groups: 0

Topological Properties
Globularity: 0.0315791	Sterimol/B1: 2.42209	Sterimol/B2: 3.62207	Sterimol/B3: 4.21543
Sterimol/B4: 8.50223	Sterimol/L: 20.9375

Surface and Volume Properties
Accessible surface: 695.95	Positive charged surface: 412.06	Negative charged surface: 283.89	Volume: 368.125
Hydrophobic surface: 437.97	Hydrophilic surface: 257.98

Pharmacophoric Properties
Hydrogen bond donors: 3	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.