MMsINC Database Search


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MMsINC code: MMs00211595

Type: Neutral
Formula: C₁₇H₁₆ClN₅O₂S

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2C)-c2ccncc2)c(OC)cc1

InChI:

InChI=1/C17H16ClN5O2S/c1-23-16(11-5-7-19-8-6-11)21-22-17(23)26-10-15(24)20-13-9-12(18)3-4-14(13)25-2/h3-9H,10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.152 kcal/mol

Physical Properties
Molecular Weight: 389.867 g/mol	logS: -5.70915	SlogP: 3.6291	Reactive groups: 0

Topological Properties
Globularity: 0.00796964	Sterimol/B1: 2.13237	Sterimol/B2: 3.32726	Sterimol/B3: 4.0979
Sterimol/B4: 7.03005	Sterimol/L: 19.5997

Surface and Volume Properties
Accessible surface: 636.43	Positive charged surface: 400.924	Negative charged surface: 235.505	Volume: 340
Hydrophobic surface: 504.448	Hydrophilic surface: 131.982

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.