MMsINC Database Search


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MMsINC code: MMs00705060

Type: Neutral
Formula: C₁₈H₁₉ClN₆O₂S

SMILES:

Clc1cc(OC)c(NC(=O)CSc2nnc(n2CC)-c2nccnc2)cc1C

InChI:

InChI=1/C18H19ClN6O2S/c1-4-25-17(14-9-20-5-6-21-14)23-24-18(25)28-10-16(26)22-13-7-11(2)12(19)8-15(13)27-3/h5-9H,4,10H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.172 kcal/mol

Physical Properties
Molecular Weight: 418.909 g/mol	logS: -4.90749	SlogP: 3.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0136385	Sterimol/B1: 2.53785	Sterimol/B2: 2.63012	Sterimol/B3: 3.27196
Sterimol/B4: 8.31322	Sterimol/L: 21.4676

Surface and Volume Properties
Accessible surface: 682.988	Positive charged surface: 461.353	Negative charged surface: 221.635	Volume: 372.125
Hydrophobic surface: 528.594	Hydrophilic surface: 154.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.